ACCESSION: MSBNK-NaToxAq-NA000008
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.636 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2014
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: splash10-03di-0920000000-ce94b976c9825cac37f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.81
69.0698 C5H9+ 1 69.0699 -1.14
79.0543 C6H7+ 1 79.0542 1.41
81.07 C6H9+ 1 81.0699 1.28
83.0493 C5H7O+ 1 83.0491 2.26
91.0543 C7H7+ 1 91.0542 0.8
93.0701 C7H9+ 1 93.0699 1.88
95.0495 C6H7O+ 1 95.0491 3.48
95.0858 C7H11+ 1 95.0855 2.42
97.065 C6H9O+ 1 97.0648 1.84
105.07 C8H9+ 1 105.0699 1.48
107.0491 C7H7O+ 1 107.0491 -0.64
107.0857 C8H11+ 1 107.0855 1.2
109.065 C7H9O+ 1 109.0648 1.71
109.1009 C8H13+ 1 109.1012 -2.42
111.0806 C7H11O+ 1 111.0804 1.52
117.0698 C9H9+ 1 117.0699 -0.49
119.0856 C9H11+ 1 119.0855 0.83
121.0649 C8H9O+ 1 121.0648 1.05
121.1013 C9H13+ 1 121.1012 0.79
123.0805 C8H11O+ 1 123.0804 0.76
131.0857 C10H11+ 1 131.0855 1.21
133.065 C9H9O+ 1 133.0648 1.77
133.1014 C10H13+ 1 133.1012 1.36
135.0805 C9H11O+ 1 135.0804 0.45
135.1169 C10H15+ 1 135.1168 0.5
137.0963 C9H13O+ 1 137.0961 1.4
139.0756 C8H11O2+ 1 139.0754 1.85
143.0856 C11H11+ 1 143.0855 0.55
145.0652 C10H9O+ 1 145.0648 2.9
145.1013 C11H13+ 1 145.1012 0.63
147.0805 C10H11O+ 1 147.0804 0.57
147.1169 C11H15+ 1 147.1168 0.51
149.096 C10H13O+ 1 149.0961 -0.68
151.0757 C9H11O2+ 1 151.0754 2.1
151.1114 C10H15O+ 1 151.1117 -2.4
153.0907 C9H13O2+ 1 153.091 -1.73
155.0856 C12H11+ 1 155.0855 0.31
157.1012 C12H13+ 1 157.1012 0.4
159.0805 C11H11O+ 1 159.0804 0.56
159.1169 C12H15+ 1 159.1168 0.22
161.06 C10H9O2+ 1 161.0597 2.13
161.0962 C11H13O+ 1 161.0961 0.94
163.1118 C11H15O+ 1 163.1117 0.38
165.0907 C10H13O2+ 1 165.091 -2.04
169.1011 C13H13+ 1 169.1012 -0.34
171.0805 C12H11O+ 1 171.0804 0.62
171.117 C13H15+ 1 171.1168 0.84
173.0962 C12H13O+ 1 173.0961 0.55
173.1326 C13H17+ 1 173.1325 0.94
175.1118 C12H15O+ 1 175.1117 0.3
177.091 C11H13O2+ 1 177.091 -0.16
179.1066 C11H15O2+ 1 179.1067 -0.23
181.1013 C14H13+ 1 181.1012 0.53
183.1167 C14H15+ 1 183.1168 -0.45
185.096 C13H13O+ 1 185.0961 -0.54
185.1326 C14H17+ 1 185.1325 0.49
187.0755 C12H11O2+ 1 187.0754 0.52
187.1116 C13H15O+ 1 187.1117 -0.83
189.0911 C12H13O2+ 1 189.091 0.48
189.1274 C13H17O+ 1 189.1274 -0.05
191.1068 C12H15O2+ 1 191.1067 0.68
195.1168 C15H15+ 1 195.1168 0.1
197.0966 C14H13O+ 1 197.0961 2.67
197.1324 C15H17+ 1 197.1325 -0.47
199.1118 C14H15O+ 1 199.1117 0.08
199.1481 C15H19+ 1 199.1481 -0.27
201.0901 C13H13O2+ 1 201.091 -4.45
201.1277 C14H17O+ 1 201.1274 1.65
203.1065 C13H15O2+ 1 203.1067 -0.91
203.1426 C14H19O+ 1 203.143 -2.3
207.1169 C16H15+ 1 207.1168 0.21
209.0968 C15H13O+ 1 209.0961 3.35
209.1326 C16H17+ 1 209.1325 0.76
211.1114 C15H15O+ 1 211.1117 -1.77
211.1484 C16H19+ 1 211.1481 1.15
213.1273 C15H17O+ 1 213.1274 -0.37
215.1429 C15H19O+ 1 215.143 -0.55
217.1215 C14H17O2+ 1 217.1223 -3.65
221.1323 C17H17+ 1 221.1325 -0.74
223.1119 C16H15O+ 1 223.1117 0.61
223.1481 C17H19+ 1 223.1481 -0.05
225.1273 C16H17O+ 1 225.1274 -0.28
225.164 C17H21+ 1 225.1638 1.11
227.1429 C16H19O+ 1 227.143 -0.48
229.1226 C15H17O2+ 1 229.1223 1.09
235.1483 C18H19+ 1 235.1481 0.78
237.1275 C17H17O+ 1 237.1274 0.49
237.1639 C18H21+ 1 237.1638 0.65
239.1431 C17H19O+ 1 239.143 0.42
239.1793 C18H23+ 1 239.1794 -0.7
241.1226 C16H17O2+ 1 241.1223 1.09
241.1586 C17H21O+ 1 241.1587 -0.47
242.1666 C17H22O+ 1 242.1665 0.16
243.1378 C16H19O2+ 1 243.138 -0.49
243.1751 C17H23O+ 1 243.1743 2.92
247.1485 C19H19+ 1 247.1481 1.61
249.1269 C18H17O+ 1 249.1274 -1.98
249.1646 C19H21+ 1 249.1638 3.32
251.1423 C18H19O+ 1 251.143 -2.99
253.1583 C18H21O+ 1 253.1587 -1.69
255.138 C17H19O2+ 1 255.138 0.1
255.1747 C18H23O+ 1 255.1743 1.44
256.1819 C18H24O+ 1 256.1822 -0.94
257.154 C17H21O2+ 1 257.1536 1.54
257.1898 C18H25O+ 1 257.19 -0.75
258.1615 C17H22O2+ 1 258.1614 0.3
265.1586 C19H21O+ 1 265.1587 -0.2
266.1663 C19H22O+ 1 266.1665 -0.82
267.1384 C18H19O2+ 1 267.138 1.79
267.1744 C19H23O+ 1 267.1743 0.05
269.1539 C18H21O2+ 1 269.1536 1
269.1905 C19H25O+ 1 269.19 1.77
279.1742 C20H23O+ 1 279.1743 -0.61
281.1543 C19H21O2+ 1 281.1536 2.6
283.1691 C19H23O2+ 1 283.1693 -0.52
284.1771 C19H24O2+ 1 284.1771 0.19
285.1492 C18H21O3+ 1 285.1485 2.43
285.1842 C19H25O2+ 1 285.1849 -2.53
295.1694 C20H23O2+ 1 295.1693 0.51
297.1838 C20H25O2+ 1 297.1849 -3.67
299.1638 C19H23O3+ 1 299.1642 -1.13
300.1721 C19H24O3+ 1 300.172 0.47
301.1799 C19H25O3+ 1 301.1798 0.24
307.1693 C21H23O2+ 1 307.1693 0.12
313.181 C20H25O3+ 1 313.1798 3.66
325.1791 C21H25O3+ 1 325.1798 -2.13
343.19 C21H27O4+ 1 343.1904 -1.26
361.2009 C21H29O5+ 1 361.201 -0.21
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
67.0541 2727.5 10
69.0698 2020.7 7
79.0543 3466.8 13
81.07 9884.1 38
83.0493 5621.4 22
91.0543 3303.7 13
93.0701 21857.8 86
95.0495 1177.3 4
95.0858 9226.3 36
97.065 17686.2 69
105.07 28417 111
107.0491 2181.5 8
107.0857 24193.2 95
109.065 4355.2 17
109.1009 1774.2 6
111.0806 2218.1 8
117.0698 2088.4 8
119.0856 16133.6 63
121.0649 58258 229
121.1013 12239.5 48
123.0805 12167.4 47
131.0857 8302.1 32
133.065 3096.9 12
133.1014 9234.8 36
135.0805 19658.4 77
135.1169 17470.1 68
137.0963 2623.6 10
139.0756 7391.5 29
143.0856 8641.2 34
145.0652 2274.1 8
145.1013 38120.9 150
147.0805 17032.6 67
147.1169 4743.4 18
149.096 9037.9 35
151.0757 1794 7
151.1114 994.1 3
153.0907 1167.6 4
155.0856 3378.6 13
157.1012 8348 32
159.0805 8727.4 34
159.1169 5686.1 22
161.06 1341.8 5
161.0962 17484 68
163.1118 253616 999
165.0907 2566.1 10
169.1011 5680.6 22
171.0805 5341.8 21
171.117 8584.3 33
173.0962 9089.4 35
173.1326 2875.4 11
175.1118 6784.1 26
177.091 2244.8 8
179.1066 1787.3 7
181.1013 4138.6 16
183.1167 7919.2 31
185.096 5486.3 21
185.1326 4267.7 16
187.0755 1193.1 4
187.1116 8184.5 32
189.0911 5002.2 19
189.1274 6829.9 26
191.1068 3614.3 14
195.1168 6068.4 23
197.0966 1577.8 6
197.1324 6422.7 25
199.1118 6376.4 25
199.1481 1750.2 6
201.0901 1469.8 5
201.1277 3627 14
203.1065 2430.5 9
203.1426 1947.5 7
207.1169 3695.1 14
209.0968 1325.8 5
209.1326 5489.5 21
211.1114 4691.5 18
211.1484 3137.9 12
213.1273 4852.4 19
215.1429 2474.7 9
217.1215 1115.4 4
221.1323 4686.1 18
223.1119 4611.4 18
223.1481 5641.2 22
225.1273 6997 27
225.164 4994.5 19
227.1429 3435.9 13
229.1226 1924.5 7
235.1483 1568.7 6
237.1275 3257.3 12
237.1639 3760.5 14
239.1431 11926 46
239.1793 2347.5 9
241.1226 3686.1 14
241.1586 14512.2 57
242.1666 4048.3 15
243.1378 2264 8
243.1751 4415.5 17
247.1485 2151.6 8
249.1269 1925.1 7
249.1646 2456.2 9
251.1423 2589.2 10
253.1583 3697.7 14
255.138 2070.9 8
255.1747 6478.1 25
256.1819 4639.6 18
257.154 3346 13
257.1898 1766 6
258.1615 12650.2 49
265.1586 6489.2 25
266.1663 2109.2 8
267.1384 2730.2 10
267.1744 10148.8 39
269.1539 3958.6 15
269.1905 1039.6 4
279.1742 3458.4 13
281.1543 1591 6
283.1691 9635.4 37
284.1771 9221.3 36
285.1492 1806.1 7
285.1842 3663.6 14
295.1694 2846 11
297.1838 3021.7 11
299.1638 10623.8 41
300.1721 2374.6 9
301.1799 5376.7 21
307.1693 1856.7 7
313.181 1687.5 6
325.1791 2413.1 9
343.19 2407.6 9
361.2009 5101.7 20
//
