ACCESSION: MSBNK-NaToxAq-NA000014
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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$EXACT_MASS: 360.1937
CH$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: 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
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$CHROMATOGRAPHY: RETENTION_TIME 9.572 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-03xu-0595000000-8fbbbb30cd245efc7e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.25
105.0699 C8H9+ 1 105.0699 0.04
107.0856 C8H11+ 1 107.0855 0.75
109.0644 C7H9O+ 1 109.0648 -3.53
115.0543 C9H7+ 1 115.0542 1.03
117.0699 C9H9+ 1 117.0699 0.21
119.0855 C9H11+ 1 119.0855 -0.45
121.0648 C8H9O+ 1 121.0648 0.12
121.1012 C9H13+ 1 121.1012 0.43
123.0805 C8H11O+ 1 123.0804 0.35
128.0626 C10H8+ 1 128.0621 4.67
129.0697 C10H9+ 1 129.0699 -1.64
131.0855 C10H11+ 1 131.0855 -0.35
133.0648 C9H9O+ 1 133.0648 0.4
133.1011 C10H13+ 1 133.1012 -0.81
135.0804 C9H11O+ 1 135.0804 -0.18
135.1167 C10H15+ 1 135.1168 -0.92
137.0963 C9H13O+ 1 137.0961 1.7
139.0751 C8H11O2+ 1 139.0754 -2.11
143.0855 C11H11+ 1 143.0855 0.02
145.0647 C10H9O+ 1 145.0648 -0.89
145.1011 C11H13+ 1 145.1012 -0.32
147.0804 C10H11O+ 1 147.0804 -0.39
147.1168 C11H15+ 1 147.1168 -0.24
148.0877 C10H12O+ 1 148.0883 -3.49
149.0959 C10H13O+ 1 149.0961 -1.13
151.075 C9H11O2+ 1 151.0754 -2.11
153.091 C9H13O2+ 1 153.091 -0.12
155.0855 C12H11+ 1 155.0855 -0.18
157.0645 C11H9O+ 1 157.0648 -1.8
157.1012 C12H13+ 1 157.1012 0.09
159.0804 C11H11O+ 1 159.0804 -0.07
159.1167 C12H15+ 1 159.1168 -0.61
161.0597 C10H9O2+ 1 161.0597 -0.24
161.0961 C11H13O+ 1 161.0961 -0.2
163.1116 C11H15O+ 1 163.1117 -0.69
164.1149 C6H16N2O3+ 1 164.1155 -4.17
165.0909 C10H13O2+ 1 165.091 -0.93
165.1271 C11H17O+ 1 165.1274 -2
167.0856 C13H11+ 1 167.0855 0.6
169.086 C9H13O3+ 1 169.0859 0.67
169.101 C13H13+ 1 169.1012 -0.85
171.0803 C12H11O+ 1 171.0804 -0.7
171.1167 C13H15+ 1 171.1168 -0.84
173.096 C12H13O+ 1 173.0961 -0.69
175.1116 C12H15O+ 1 175.1117 -0.77
177.0909 C11H13O2+ 1 177.091 -0.54
177.1268 C12H17O+ 1 177.1274 -3.34
179.1066 C11H15O2+ 1 179.1067 -0.29
181.0859 C10H13O3+ 1 181.0859 0.14
181.1011 C14H13+ 1 181.1012 -0.69
183.0805 C13H11O+ 1 183.0804 0.26
183.1166 C14H15+ 1 183.1168 -1.29
185.0959 C13H13O+ 1 185.0961 -1
185.1324 C14H17+ 1 185.1325 -0.63
187.0751 C12H11O2+ 1 187.0754 -1.53
187.1116 C13H15O+ 1 187.1117 -0.84
189.0908 C12H13O2+ 1 189.091 -1.06
189.127 C13H17O+ 1 189.1274 -2.15
191.1064 C12H15O2+ 1 191.1067 -1.13
193.1012 C15H13+ 1 193.1012 0.2
195.1166 C15H15+ 1 195.1168 -1.05
197.096 C14H13O+ 1 197.0961 -0.69
197.1322 C15H17+ 1 197.1325 -1.43
199.1115 C14H15O+ 1 199.1117 -1
201.091 C13H13O2+ 1 201.091 -0.27
201.1271 C14H17O+ 1 201.1274 -1.53
203.1065 C13H15O2+ 1 203.1067 -0.72
203.143 C14H19O+ 1 203.143 -0.24
205.1008 C16H13+ 1 205.1012 -1.91
205.1223 C13H17O2+ 1 205.1223 -0.26
207.1015 C12H15O3+ 1 207.1016 -0.19
207.1166 C16H15+ 1 207.1168 -0.91
209.0959 C15H13O+ 1 209.0961 -0.76
209.1171 C12H17O3+ 1 209.1172 -0.6
209.1321 C16H17+ 1 209.1325 -1.68
211.1116 C15H15O+ 1 211.1117 -0.73
211.148 C16H19+ 1 211.1481 -0.77
213.0909 C14H13O2+ 1 213.091 -0.58
213.1271 C15H17O+ 1 213.1274 -1.27
215.1066 C14H15O2+ 1 215.1067 -0.49
215.1428 C15H19O+ 1 215.143 -1.24
217.122 C14H17O2+ 1 217.1223 -1.33
219.1015 C13H15O3+ 1 219.1016 -0.37
219.1163 C17H15+ 1 219.1168 -2.31
221.1321 C17H17+ 1 221.1325 -1.67
223.1116 C16H15O+ 1 223.1117 -0.72
223.1477 C17H19+ 1 223.1481 -1.85
225.1271 C16H17O+ 1 225.1274 -1.38
225.1635 C17H21+ 1 225.1638 -1.28
227.1062 C15H15O2+ 1 227.1067 -1.92
227.1426 C16H19O+ 1 227.143 -1.96
229.1221 C15H17O2+ 1 229.1223 -1.1
231.1372 C15H19O2+ 1 231.138 -3.46
232.1238 C18H16+ 1 232.1247 -3.66
233.1325 C18H17+ 1 233.1325 0.16
235.1113 C17H15O+ 1 235.1117 -1.81
235.1479 C18H19+ 1 235.1481 -0.81
237.1271 C17H17O+ 1 237.1274 -1.27
237.1634 C18H21+ 1 237.1638 -1.5
239.106 C16H15O2+ 1 239.1067 -2.69
239.1427 C17H19O+ 1 239.143 -1.32
239.1794 C18H23+ 1 239.1794 -0.27
241.1219 C16H17O2+ 1 241.1223 -1.58
241.1584 C17H21O+ 1 241.1587 -1.37
243.1377 C16H19O2+ 1 243.138 -1.19
243.1743 C17H23O+ 1 243.1743 -0.35
245.1167 C15H17O3+ 1 245.1172 -2.2
245.1322 C19H17+ 1 245.1325 -1.2
247.1113 C18H15O+ 1 247.1117 -1.95
247.1325 C15H19O3+ 1 247.1329 -1.5
247.1477 C19H19+ 1 247.1481 -1.8
249.1271 C18H17O+ 1 249.1274 -1.26
249.1635 C19H21+ 1 249.1638 -1.24
251.1068 C17H15O2+ 1 251.1067 0.61
251.1427 C18H19O+ 1 251.143 -1.43
251.1791 C19H23+ 1 251.1794 -1.41
253.1221 C17H17O2+ 1 253.1223 -0.85
253.1583 C18H21O+ 1 253.1587 -1.67
255.1375 C17H19O2+ 1 255.138 -1.62
255.1739 C18H23O+ 1 255.1743 -1.54
257.1533 C17H21O2+ 1 257.1536 -1.26
257.1899 C18H25O+ 1 257.19 -0.46
259.1485 C20H19+ 1 259.1481 1.26
261.1268 C19H17O+ 1 261.1274 -2.11
261.148 C16H21O3+ 1 261.1485 -2.04
261.1634 C20H21+ 1 261.1638 -1.45
263.1426 C19H19O+ 1 263.143 -1.52
265.1583 C19H21O+ 1 265.1587 -1.39
266.1608 C11H24NO6+ 1 266.1598 3.79
267.1376 C18H19O2+ 1 267.138 -1.35
267.1739 C19H23O+ 1 267.1743 -1.61
269.1532 C18H21O2+ 1 269.1536 -1.33
269.1896 C19H25O+ 1 269.19 -1.48
271.1476 C21H19+ 1 271.1481 -1.94
271.1689 C18H23O2+ 1 271.1693 -1.42
273.1474 C17H21O3+ 1 273.1485 -4.15
277.1583 C20H21O+ 1 277.1587 -1.27
279.1376 C19H19O2+ 1 279.138 -1.21
279.1738 C20H23O+ 1 279.1743 -1.9
280.1774 C15H24N2O3+ 1 280.1781 -2.61
281.1532 C19H21O2+ 1 281.1536 -1.29
281.1904 C20H25O+ 1 281.19 1.61
283.1688 C19H23O2+ 1 283.1693 -1.59
284.1757 C19H24O2+ 1 284.1771 -4.85
285.148 C18H21O3+ 1 285.1485 -1.85
285.1844 C19H25O2+ 1 285.1849 -1.88
286.1877 C14H26N2O4+ 1 286.1887 -3.43
289.1582 C21H21O+ 1 289.1587 -1.64
295.1688 C20H23O2+ 1 295.1693 -1.53
297.1844 C20H25O2+ 1 297.1849 -1.7
298.1882 C15H26N2O4+ 1 298.1887 -1.66
299.1637 C19H23O3+ 1 299.1642 -1.65
301.1793 C19H25O3+ 1 301.1798 -1.83
303.1584 C18H23O4+ 1 303.1591 -2.38
303.1953 C19H27O3+ 1 303.1955 -0.7
307.1687 C21H23O2+ 1 307.1693 -1.7
308.1721 C16H24N2O4+ 1 308.1731 -3.04
313.1793 C20H25O3+ 1 313.1798 -1.71
314.1827 C15H26N2O5+ 1 314.1836 -2.93
315.1949 C20H27O3+ 1 315.1955 -1.89
317.1738 C19H25O4+ 1 317.1747 -2.9
325.1792 C21H25O3+ 1 325.1798 -1.89
326.1826 C16H26N2O5+ 1 326.1836 -3.16
331.1892 C20H27O4+ 1 331.1904 -3.65
343.1896 C21H27O4+ 1 343.1904 -2.23
344.1931 C16H28N2O6+ 1 344.1942 -3.26
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
93.0699 8383.4 7
105.0699 33923.3 31
107.0856 12733.4 11
109.0644 3569.9 3
115.0543 10790.1 10
117.0699 18394.7 17
119.0855 33211.9 30
121.0648 118550.2 109
121.1012 13449.1 12
123.0805 15095.8 14
128.0626 5323 4
129.0697 14820.3 13
131.0855 31763.3 29
133.0648 15628.3 14
133.1011 14426.8 13
135.0804 59427.2 55
135.1167 20877.2 19
137.0963 10216.1 9
139.0751 9036 8
143.0855 26056.3 24
145.0647 15921.3 14
145.1011 108185.7 100
147.0804 96296.8 89
147.1168 10519.7 9
148.0877 7994.4 7
149.0959 25602.2 23
151.075 19306.3 17
153.091 16596.5 15
155.0855 16832.8 15
157.0645 7813.1 7
157.1012 28588.8 26
159.0804 35419.8 32
159.1167 19365.6 17
161.0597 11622.5 10
161.0961 72275.4 67
163.1116 1050423 974
164.1149 33576.4 31
165.0909 15142.5 14
165.1271 13645.8 12
167.0856 6390.5 5
169.086 5415.4 5
169.101 31817.4 29
171.0803 51547 47
171.1167 89139.4 82
173.096 79472.1 73
175.1116 27520 25
177.0909 37648.6 34
177.1268 3750.9 3
179.1066 14300.8 13
181.0859 8503.1 7
181.1011 39526.7 36
183.0805 11093.7 10
183.1166 39244.2 36
185.0959 41002.7 38
185.1324 10304.2 9
187.0751 15180 14
187.1116 49571.9 45
189.0908 43154 40
189.127 20631.7 19
191.1064 41864.1 38
193.1012 12364.7 11
195.1166 38728.5 35
197.096 21266.4 19
197.1322 33034.4 30
199.1115 72051.6 66
201.091 9739.3 9
201.1271 24436.1 22
203.1065 19842.8 18
203.143 3786.1 3
205.1008 9079 8
205.1223 17993.6 16
207.1015 11995.1 11
207.1166 36527.3 33
209.0959 20210.1 18
209.1171 8819.8 8
209.1321 33790.4 31
211.1116 43177 40
211.148 24354.8 22
213.0909 8352.1 7
213.1271 42333.2 39
215.1066 14997.3 13
215.1428 17781 16
217.122 32461.4 30
219.1015 6269.1 5
219.1163 16390.4 15
221.1321 60939.6 56
223.1116 51630.3 47
223.1477 49708.2 46
225.1271 69998.9 64
225.1635 27719.4 25
227.1062 14278.9 13
227.1426 39084.4 36
229.1221 28322.4 26
231.1372 9323.3 8
232.1238 5488 5
233.1325 13880.1 12
235.1113 6587.9 6
235.1479 42478.8 39
237.1271 58687.8 54
237.1634 52087.2 48
239.106 13170.4 12
239.1427 126345.2 117
239.1794 23198.8 21
241.1219 104782.1 97
241.1584 59524.9 55
243.1377 32521.1 30
243.1743 19804.7 18
245.1167 4987 4
245.1322 15186.4 14
247.1113 10526.7 9
247.1325 5638.4 5
247.1477 88201.1 81
249.1271 47525.4 44
249.1635 62637 58
251.1068 8351.7 7
251.1427 34006.7 31
251.1791 25634.5 23
253.1221 12044.4 11
253.1583 48541.5 45
255.1375 54806 50
255.1739 54300.5 50
257.1533 78180.2 72
257.1899 21762.8 20
259.1485 3472.7 3
261.1268 10173.4 9
261.148 27377 25
261.1634 50749.3 47
263.1426 49449.1 45
265.1583 416949.2 386
266.1608 16585.6 15
267.1376 89876.4 83
267.1739 334094.1 309
269.1532 13497 12
269.1896 25417.5 23
271.1476 12393.6 11
271.1689 16654.6 15
273.1474 7923.7 7
277.1583 59311.1 55
279.1376 18472 17
279.1738 218829 203
280.1774 12950 12
281.1532 44833 41
281.1904 7637.1 7
283.1688 421528.2 391
284.1757 17239 15
285.148 51444.2 47
285.1844 252462 234
286.1877 11849.6 10
289.1582 136583.9 126
295.1688 234317.2 217
297.1844 204063.3 189
298.1882 11239.6 10
299.1637 364224.3 337
301.1793 373141 346
303.1584 31993 29
303.1953 8325.7 7
307.1687 429831.8 398
308.1721 26895.2 24
313.1793 335754 311
314.1827 19644.5 18
315.1949 79784.8 74
317.1738 29775.7 27
325.1792 578634.4 536
326.1826 33671.3 31
331.1892 25475.3 23
343.1896 1076792 999
344.1931 51329.6 47
//
