ACCESSION: MSBNK-Eawag-EQ319902
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3199
CH$NAME: Cortisone
CH$NAME: 17,21-Dihydroxypregn-4-ene-3,11,20-trione
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: 360.19367
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2008
MS$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 1.9.6
PK$SPLASH: splash10-03di-0859000000-17c61fb5c61e802e9cf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.2
55.0541 C4H7+ 1 55.0542 -1.39
67.0542 C5H7+ 1 67.0542 -0.84
69.0334 C4H5O+ 1 69.0335 -0.89
69.0697 C5H9+ 1 69.0699 -1.83
71.049 C4H7O+ 1 71.0491 -1.43
79.054 C6H7+ 1 79.0542 -3.12
81.0335 C5H5O+ 1 81.0335 -0.01
81.0699 C6H9+ 1 81.0699 -0.21
83.0491 C5H7O+ 1 83.0491 -0.86
85.0648 C5H9O+ 1 85.0648 -0.37
91.054 C7H7+ 1 91.0542 -2.93
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.64
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.3
101.0595 C5H9O2+ 1 101.0597 -1.64
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.06
109.0649 C7H9O+ 1 109.0648 0.72
109.1012 C8H13+ 1 109.1012 0.49
111.0803 C7H11O+ 1 111.0804 -1.54
115.0754 C6H11O2+ 1 115.0754 -0.05
117.0699 C9H9+ 1 117.0699 -0.14
119.0855 C9H11+ 1 119.0855 0.2
121.0648 C8H9O+ 1 121.0648 0.15
121.1013 C9H13+ 1 121.1012 0.69
123.0804 C8H11O+ 1 123.0804 -0.01
125.0598 C7H9O2+ 1 125.0597 0.99
129.0697 C10H9+ 1 129.0699 -1.6
131.0856 C10H11+ 1 131.0855 0.33
133.0648 C9H9O+ 1 133.0648 0.22
133.1012 C10H13+ 1 133.1012 0.02
135.0804 C9H11O+ 1 135.0804 -0.16
135.1168 C10H15+ 1 135.1168 0.02
137.0598 C8H9O2+ 1 137.0597 0.39
137.0961 C9H13O+ 1 137.0961 0.35
139.0753 C8H11O2+ 1 139.0754 -0.04
143.0856 C11H11+ 1 143.0855 0.16
145.0649 C10H9O+ 1 145.0648 0.61
145.1012 C11H13+ 1 145.1012 0.3
147.0805 C10H11O+ 1 147.0804 0.19
147.1168 C11H15+ 1 147.1168 -0.18
149.0961 C10H13O+ 1 149.0961 0.39
151.0755 C9H11O2+ 1 151.0754 0.89
151.1119 C10H15O+ 1 151.1117 0.78
153.0909 C9H13O2+ 1 153.091 -0.37
155.0856 C12H11+ 1 155.0855 0.6
157.065 C11H9O+ 1 157.0648 1.2
157.1012 C12H13+ 1 157.1012 0.4
159.0805 C11H11O+ 1 159.0804 0.56
159.1169 C12H15+ 1 159.1168 0.27
161.0597 C10H9O2+ 1 161.0597 -0.16
161.0961 C11H13O+ 1 161.0961 0.24
161.1325 C12H17+ 1 161.1325 0.02
163.1117 C11H15O+ 1 163.1117 -0.07
165.0909 C10H13O2+ 1 165.091 -0.58
165.1274 C11H17O+ 1 165.1274 -0.25
169.1011 C13H13+ 1 169.1012 -0.34
171.0803 C12H11O+ 1 171.0804 -0.71
171.1169 C13H15+ 1 171.1168 0.31
173.0961 C12H13O+ 1 173.0961 0.22
173.1326 C13H17+ 1 173.1325 0.42
175.075 C11H11O2+ 1 175.0754 -2.2
175.1118 C12H15O+ 1 175.1117 0.28
177.091 C11H13O2+ 1 177.091 -0.09
177.1274 C12H17O+ 1 177.1274 0.16
179.0704 C10H11O3+ 1 179.0703 0.95
179.0855 C14H11+ 1 179.0855 -0.04
179.1066 C11H15O2+ 1 179.1067 -0.54
181.1011 C14H13+ 1 181.1012 -0.65
183.0804 C13H11O+ 1 183.0804 -0.06
183.1168 C14H15+ 1 183.1168 -0.09
185.0961 C13H13O+ 1 185.0961 0.15
185.1326 C14H17+ 1 185.1325 0.45
187.0753 C12H11O2+ 1 187.0754 -0.51
187.1118 C13H15O+ 1 187.1117 0.26
189.091 C12H13O2+ 1 189.091 -0.14
189.1273 C13H17O+ 1 189.1274 -0.64
191.1066 C12H15O2+ 1 191.1067 -0.24
193.1007 C15H13+ 1 193.1012 -2.68
195.1168 C15H15+ 1 195.1168 -0.09
197.096 C14H13O+ 1 197.0961 -0.31
197.1325 C15H17+ 1 197.1325 0.02
199.1118 C14H15O+ 1 199.1117 0.09
199.1483 C15H19+ 1 199.1481 1.07
201.0907 C13H13O2+ 1 201.091 -1.42
201.1276 C14H17O+ 1 201.1274 0.84
203.1068 C13H15O2+ 1 203.1067 0.51
203.1433 C14H19O+ 1 203.143 1.17
205.0858 C12H13O3+ 1 205.0859 -0.34
205.1012 C16H13+ 1 205.1012 0.11
205.1224 C13H17O2+ 1 205.1223 0.41
207.1018 C12H15O3+ 1 207.1016 1.16
207.1166 C16H15+ 1 207.1168 -1.24
209.0967 C15H13O+ 1 209.0961 3.05
209.1327 C16H17+ 1 209.1325 0.83
211.1118 C15H15O+ 1 211.1117 0.42
211.1484 C16H19+ 1 211.1481 1.29
213.091 C14H13O2+ 1 213.091 -0.03
213.1276 C15H17O+ 1 213.1274 1.21
213.1643 C16H21+ 1 213.1638 2.27
215.1068 C14H15O2+ 1 215.1067 0.53
215.143 C15H19O+ 1 215.143 -0.01
217.1224 C14H17O2+ 1 217.1223 0.57
219.1016 C13H15O3+ 1 219.1016 0.27
219.1169 C17H15+ 1 219.1168 0.15
221.1326 C17H17+ 1 221.1325 0.56
223.1118 C16H15O+ 1 223.1117 0.4
223.1481 C17H19+ 1 223.1481 0.1
225.1275 C16H17O+ 1 225.1274 0.39
225.1637 C17H21+ 1 225.1638 -0.34
227.1072 C15H15O2+ 1 227.1067 2.48
227.1431 C16H19O+ 1 227.143 0.48
229.1224 C15H17O2+ 1 229.1223 0.28
229.1585 C16H21O+ 1 229.1587 -0.88
231.138 C15H19O2+ 1 231.138 0.06
233.1323 C18H17+ 1 233.1325 -0.72
235.1118 C17H15O+ 1 235.1117 0.04
235.148 C18H19+ 1 235.1481 -0.46
237.1276 C17H17O+ 1 237.1274 0.96
237.1639 C18H21+ 1 237.1638 0.35
239.1431 C17H19O+ 1 239.143 0.37
239.1794 C18H23+ 1 239.1794 -0.24
241.1223 C16H17O2+ 1 241.1223 -0.15
241.1587 C17H21O+ 1 241.1587 -0.09
242.1663 C17H22O+ 1 242.1665 -1.02
243.138 C16H19O2+ 1 243.138 0.14
243.1745 C17H23O+ 1 243.1743 0.45
245.1324 C19H17+ 1 245.1325 -0.31
245.1539 C16H21O2+ 1 245.1536 1.08
247.1483 C19H19+ 1 247.1481 0.78
249.1276 C18H17O+ 1 249.1274 1
249.1638 C19H21+ 1 249.1638 0.25
251.1429 C18H19O+ 1 251.143 -0.4
251.1794 C19H23+ 1 251.1794 -0.19
253.1222 C17H17O2+ 1 253.1223 -0.42
253.159 C18H21O+ 1 253.1587 1.02
255.1381 C17H19O2+ 1 255.138 0.48
255.1743 C18H23O+ 1 255.1743 -0.2
256.1818 C18H24O+ 1 256.1822 -1.43
257.1537 C17H21O2+ 1 257.1536 0.21
257.19 C18H25O+ 1 257.19 0.07
258.1617 C17H22O2+ 1 258.1614 1.12
261.1486 C16H21O3+ 1 261.1485 0.3
261.1639 C20H21+ 1 261.1638 0.32
263.1432 C19H19O+ 1 263.143 0.6
264.1511 C19H20O+ 1 264.1509 1.03
265.1587 C19H21O+ 1 265.1587 0.07
266.1658 C19H22O+ 1 266.1665 -2.73
267.1381 C18H19O2+ 1 267.138 0.5
267.1744 C19H23O+ 1 267.1743 0.22
269.1538 C18H21O2+ 1 269.1536 0.87
269.1897 C19H25O+ 1 269.19 -1.23
271.1692 C18H23O2+ 1 271.1693 -0.02
273.1491 C17H21O3+ 1 273.1485 2.05
277.1591 C20H21O+ 1 277.1587 1.36
279.1379 C19H19O2+ 1 279.138 -0.24
279.1744 C20H23O+ 1 279.1743 0.28
281.1536 C19H21O2+ 1 281.1536 0.05
283.1693 C19H23O2+ 1 283.1693 0.3
284.1771 C19H24O2+ 1 284.1771 -0.08
285.1491 C18H21O3+ 1 285.1485 1.96
285.1849 C19H25O2+ 1 285.1849 0.08
289.1587 C21H21O+ 1 289.1587 0.03
295.1693 C20H23O2+ 1 295.1693 0.25
297.1488 C19H21O3+ 1 297.1485 0.91
297.185 C20H25O2+ 1 297.1849 0.48
299.1643 C19H23O3+ 1 299.1642 0.33
300.1721 C19H24O3+ 1 300.172 0.48
301.1799 C19H25O3+ 1 301.1798 0.36
303.1592 C18H23O4+ 1 303.1591 0.41
307.1694 C21H23O2+ 1 307.1693 0.3
313.1799 C20H25O3+ 1 313.1798 0.22
315.1954 C20H27O3+ 1 315.1955 -0.07
317.1749 C19H25O4+ 1 317.1747 0.49
325.1799 C21H25O3+ 1 325.1798 0.37
343.1906 C21H27O4+ 1 343.1904 0.62
361.201 C21H29O5+ 1 361.201 0.25
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
55.0178 243565.8 1
55.0541 214370 1
67.0542 394456.7 3
69.0334 201061.7 1
69.0697 281334.2 2
71.049 260836.1 2
79.054 344422.3 2
81.0335 1089085.2 8
81.0699 1413789.4 10
83.0491 708181.6 5
85.0648 281127.9 2
91.054 395221.3 3
93.0699 1867019.1 14
95.0491 262958.3 2
95.0855 1299713.9 10
97.0648 2209958 17
101.0595 226041.4 1
105.0699 3524482.2 27
107.0491 239373.2 1
107.0855 2608614.2 20
109.0649 631079.1 4
109.1012 320807.5 2
111.0803 422776.4 3
115.0754 205975.1 1
117.0699 188636.1 1
119.0855 1913462.9 14
121.0648 12861159 99
121.1013 1491113.2 11
123.0804 2039418.2 15
125.0598 322289.2 2
129.0697 208160.7 1
131.0856 1335179.6 10
133.0648 656539.7 5
133.1012 1273678.6 9
135.0804 4798776.5 36
135.1168 2519576 19
137.0598 238830.3 1
137.0961 1339558.4 10
139.0753 4030933.8 31
143.0856 1086137.8 8
145.0649 637114.3 4
145.1012 4880507.5 37
147.0805 4586698.5 35
147.1168 873873.5 6
149.0961 1677657.1 12
151.0755 982340.4 7
151.1119 487902.1 3
153.0909 909717.6 7
155.0856 843852 6
157.065 372343.4 2
157.1012 1200160.8 9
159.0805 1465507.4 11
159.1169 775855.1 5
161.0597 364597.5 2
161.0961 3164594 24
161.1325 173192.8 1
163.1117 77228472 594
165.0909 921347 7
165.1274 460726.2 3
169.1011 841186.8 6
171.0803 1304850.2 10
171.1169 1931847.5 14
173.0961 2668336.8 20
173.1326 247768.7 1
175.075 165030.6 1
175.1118 1390843.6 10
177.091 1451869.6 11
177.1274 230310.3 1
179.0704 206952.1 1
179.0855 178604 1
179.1066 962425.7 7
181.1011 1024396.9 7
183.0804 302643.4 2
183.1168 1306606.9 10
185.0961 1128425.5 8
185.1326 538891.1 4
187.0753 435620.6 3
187.1118 1438828.6 11
189.091 2266398.8 17
189.1273 1256220.8 9
191.1066 1675719.6 12
193.1007 314672.4 2
195.1168 998567.6 7
197.096 640462.8 4
197.1325 975593.9 7
199.1118 2034033.8 15
199.1483 248744.9 1
201.0907 388186.9 2
201.1276 1074210.1 8
203.1068 595011.3 4
203.1433 277063.4 2
205.0858 239815.8 1
205.1012 180499 1
205.1224 690626.5 5
207.1018 941578.6 7
207.1166 789152.9 6
209.0967 426649.9 3
209.1327 1025029.1 7
211.1118 945282.3 7
211.1484 614550.6 4
213.091 175997.2 1
213.1276 1099983.8 8
213.1643 155870.1 1
215.1068 363799.7 2
215.143 535793.1 4
217.1224 963528.5 7
219.1016 215358.8 1
219.1169 216524.1 1
221.1326 1419980.1 10
223.1118 1438509.4 11
223.1481 1319683.6 10
225.1275 2025841.1 15
225.1637 1185755.2 9
227.1072 304386.7 2
227.1431 1361273.8 10
229.1224 1036185.2 7
229.1585 187178 1
231.138 161690 1
233.1323 294861.6 2
235.1118 191781.2 1
235.148 956737 7
237.1276 1301146.8 10
237.1639 1321534.5 10
239.1431 4222874.5 32
239.1794 854807.8 6
241.1223 2388823 18
241.1587 2460461.5 18
242.1663 270475.2 2
243.138 1345112.2 10
243.1745 1542398.8 11
245.1324 274741.1 2
245.1539 237467.8 1
247.1483 1318382.8 10
249.1276 923888.8 7
249.1638 1106447.9 8
251.1429 818733.1 6
251.1794 464603.5 3
253.1222 196380.7 1
253.159 1143438.4 8
255.1381 1201592 9
255.1743 2170609.5 16
256.1818 306532.4 2
257.1537 2853496.2 21
257.19 1534249.9 11
258.1617 879173.1 6
261.1486 826559.4 6
261.1639 784093.9 6
263.1432 922502.7 7
264.1511 276935 2
265.1587 7768455.5 59
266.1658 358280.8 2
267.1381 2044259.6 15
267.1744 7947691 61
269.1538 587104 4
269.1897 644630.7 4
271.1692 541592.2 4
273.1491 316030.1 2
277.1591 858121.9 6
279.1379 259757.9 1
279.1744 3610678.5 27
281.1536 868859.4 6
283.1693 10729707 82
284.1771 1738972.5 13
285.1491 1606535.2 12
285.1849 6480583 49
289.1587 1561309.6 12
295.1693 3806998.5 29
297.1488 195543.2 1
297.185 3571509 27
299.1643 10294882 79
300.1721 1233815.5 9
301.1799 12416648 95
303.1592 688158.4 5
307.1694 6596291.5 50
313.1799 6902044 53
315.1954 1757497.2 13
317.1749 1353213.5 10
325.1799 9884102 76
343.1906 18721858 144
361.201 129762320 999
//
