ACCESSION: MSBNK-NaToxAq-NA000006
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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-0941000000-6416a1d39299f9e0569e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.2
69.0698 C5H9+ 1 69.0699 -1.7
79.0542 C6H7+ 1 79.0542 -0.62
81.0698 C6H9+ 1 81.0699 -0.98
83.049 C5H7O+ 1 83.0491 -2.06
91.0543 C7H7+ 1 91.0542 0.38
93.0698 C7H9+ 1 93.0699 -0.41
95.0488 C6H7O+ 1 95.0491 -3.35
95.0855 C7H11+ 1 95.0855 -0.39
97.0648 C6H9O+ 1 97.0648 -0.04
105.0698 C8H9+ 1 105.0699 -0.48
107.049 C7H7O+ 1 107.0491 -0.92
107.0854 C8H11+ 1 107.0855 -0.79
109.0648 C7H9O+ 1 109.0648 -0.25
109.101 C8H13+ 1 109.1012 -1.86
111.0804 C7H11O+ 1 111.0804 -0.55
117.0694 C9H9+ 1 117.0699 -4.07
119.0854 C9H11+ 1 119.0855 -0.84
121.0647 C8H9O+ 1 121.0648 -0.9
121.101 C9H13+ 1 121.1012 -1.1
123.0802 C8H11O+ 1 123.0804 -1.66
131.0853 C10H11+ 1 131.0855 -1.7
133.0644 C9H9O+ 1 133.0648 -2.7
133.1011 C10H13+ 1 133.1012 -0.82
135.0802 C9H11O+ 1 135.0804 -1.81
135.1167 C10H15+ 1 135.1168 -1.08
137.0959 C9H13O+ 1 137.0961 -1.6
139.0751 C8H11O2+ 1 139.0754 -1.55
143.0853 C11H11+ 1 143.0855 -1.26
145.0646 C10H9O+ 1 145.0648 -1.63
145.1009 C11H13+ 1 145.1012 -1.58
147.0802 C10H11O+ 1 147.0804 -1.51
147.1165 C11H15+ 1 147.1168 -2.19
149.0959 C10H13O+ 1 149.0961 -1.4
151.0754 C9H11O2+ 1 151.0754 0.29
151.1114 C10H15O+ 1 151.1117 -2.2
153.0911 C9H13O2+ 1 153.091 0.36
155.0851 C12H11+ 1 155.0855 -2.44
157.101 C12H13+ 1 157.1012 -0.96
159.0801 C11H11O+ 1 159.0804 -1.94
159.1167 C12H15+ 1 159.1168 -0.93
161.0593 C10H9O2+ 1 161.0597 -2.79
161.0959 C11H13O+ 1 161.0961 -1.05
163.1115 C11H15O+ 1 163.1117 -1.67
165.091 C10H13O2+ 1 165.091 -0.1
169.1007 C13H13+ 1 169.1012 -2.87
171.0803 C12H11O+ 1 171.0804 -0.89
171.1167 C13H15+ 1 171.1168 -0.85
173.0958 C12H13O+ 1 173.0961 -1.57
173.1322 C13H17+ 1 173.1325 -1.44
175.1114 C12H15O+ 1 175.1117 -1.8
177.0909 C11H13O2+ 1 177.091 -0.77
179.1064 C11H15O2+ 1 179.1067 -1.17
181.0862 C10H13O3+ 1 181.0859 1.35
181.1011 C14H13+ 1 181.1012 -0.23
183.1164 C14H15+ 1 183.1168 -2.12
185.0959 C13H13O+ 1 185.0961 -1.2
185.1323 C14H17+ 1 185.1325 -1
187.0749 C12H11O2+ 1 187.0754 -2.49
187.1117 C13H15O+ 1 187.1117 -0.01
189.0907 C12H13O2+ 1 189.091 -1.7
189.1271 C13H17O+ 1 189.1274 -1.75
191.1062 C12H15O2+ 1 191.1067 -2.28
195.1165 C15H15+ 1 195.1168 -1.62
197.0968 C14H13O+ 1 197.0961 3.83
197.132 C15H17+ 1 197.1325 -2.25
199.1115 C14H15O+ 1 199.1117 -1.3
199.1477 C15H19+ 1 199.1481 -2.18
201.0914 C13H13O2+ 1 201.091 1.92
201.1271 C14H17O+ 1 201.1274 -1.46
203.1062 C13H15O2+ 1 203.1067 -2.18
203.1427 C14H19O+ 1 203.143 -1.62
205.1222 C13H17O2+ 1 205.1223 -0.41
207.1014 C12H15O3+ 1 207.1016 -0.99
207.1164 C16H15+ 1 207.1168 -2.3
209.0955 C15H13O+ 1 209.0961 -2.7
209.1323 C16H17+ 1 209.1325 -0.7
211.1115 C15H15O+ 1 211.1117 -0.98
211.1477 C16H19+ 1 211.1481 -1.96
213.1271 C15H17O+ 1 213.1274 -1.51
215.1061 C14H15O2+ 1 215.1067 -2.35
215.1433 C15H19O+ 1 215.143 1.08
217.1219 C14H17O2+ 1 217.1223 -1.82
219.116 C17H15+ 1 219.1168 -3.55
221.1323 C17H17+ 1 221.1325 -0.74
223.1117 C16H15O+ 1 223.1117 -0.21
223.148 C17H19+ 1 223.1481 -0.73
225.1271 C16H17O+ 1 225.1274 -1.5
225.1637 C17H21+ 1 225.1638 -0.32
227.1427 C16H19O+ 1 227.143 -1.56
229.1216 C15H17O2+ 1 229.1223 -2.91
235.1482 C18H19+ 1 235.1481 0.39
237.1271 C17H17O+ 1 237.1274 -1.12
237.1634 C18H21+ 1 237.1638 -1.8
239.1425 C17H19O+ 1 239.143 -2.19
239.1792 C18H23+ 1 239.1794 -1.08
241.1217 C16H17O2+ 1 241.1223 -2.65
241.1584 C17H21O+ 1 241.1587 -1.23
242.1672 C17H22O+ 1 242.1665 2.68
243.1375 C16H19O2+ 1 243.138 -1.81
243.1739 C17H23O+ 1 243.1743 -1.85
247.1474 C19H19+ 1 247.1481 -3.08
249.127 C18H17O+ 1 249.1274 -1.55
249.1634 C19H21+ 1 249.1638 -1.58
251.142 C18H19O+ 1 251.143 -4.26
251.1791 C19H23+ 1 251.1794 -1.38
253.1582 C18H21O+ 1 253.1587 -2.05
255.1374 C17H19O2+ 1 255.138 -2.11
255.1738 C18H23O+ 1 255.1743 -2.09
256.1815 C18H24O+ 1 256.1822 -2.49
257.1531 C17H21O2+ 1 257.1536 -1.79
257.1898 C18H25O+ 1 257.19 -0.75
258.1611 C17H22O2+ 1 258.1614 -1.36
261.1472 C16H21O3+ 1 261.1485 -4.96
261.1633 C20H21+ 1 261.1638 -1.79
263.1433 C19H19O+ 1 263.143 0.82
265.1582 C19H21O+ 1 265.1587 -1.81
266.1672 C19H22O+ 1 266.1665 2.39
267.1381 C18H19O2+ 1 267.138 0.42
267.1739 C19H23O+ 1 267.1743 -1.55
269.153 C18H21O2+ 1 269.1536 -2.28
269.1887 C19H25O+ 1 269.19 -4.92
271.1689 C18H23O2+ 1 271.1693 -1.24
277.158 C20H21O+ 1 277.1587 -2.51
279.1739 C20H23O+ 1 279.1743 -1.7
281.1524 C19H21O2+ 1 281.1536 -4.35
283.1688 C19H23O2+ 1 283.1693 -1.49
284.1767 C19H24O2+ 1 284.1771 -1.21
285.1484 C18H21O3+ 1 285.1485 -0.57
285.1844 C19H25O2+ 1 285.1849 -1.78
289.1585 C21H21O+ 1 289.1587 -0.79
295.1688 C20H23O2+ 1 295.1693 -1.56
297.1848 C20H25O2+ 1 297.1849 -0.49
299.1637 C19H23O3+ 1 299.1642 -1.43
300.1723 C19H24O3+ 1 300.172 1.08
301.1795 C19H25O3+ 1 301.1798 -0.98
307.1687 C21H23O2+ 1 307.1693 -1.97
313.1796 C20H25O3+ 1 313.1798 -0.82
315.1948 C20H27O3+ 1 315.1955 -2.14
317.1738 C19H25O4+ 1 317.1747 -2.84
325.1793 C21H25O3+ 1 325.1798 -1.66
343.1896 C21H27O4+ 1 343.1904 -2.24
361.2004 C21H29O5+ 1 361.201 -1.64
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
67.0539 2904.2 4
69.0698 1968.6 3
79.0542 5321 9
81.0698 15043 25
83.049 5330.8 9
91.0543 2753.9 4
93.0698 27340.1 46
95.0488 1762.4 3
95.0855 10482.1 17
97.0648 22486.8 38
105.0698 40261.2 69
107.049 2196.4 3
107.0854 25626.6 43
109.0648 6108.9 10
109.101 2152.1 3
111.0804 2375.5 4
117.0694 2046.9 3
119.0854 20779.1 35
121.0647 103459.4 177
121.101 15223.8 26
123.0802 18788.5 32
131.0853 9752.2 16
133.0644 6586.2 11
133.1011 12889.1 22
135.0802 41020 70
135.1167 29685.9 50
137.0959 8325.6 14
139.0751 26526.8 45
143.0853 13046.3 22
145.0646 5151.9 8
145.1009 61738.1 105
147.0802 35955.6 61
147.1165 6116.2 10
149.0959 15457.8 26
151.0754 5180.1 8
151.1114 2860.8 4
153.0911 6572.4 11
155.0851 4667.9 8
157.101 10004.2 17
159.0801 14014.8 24
159.1167 8626.5 14
161.0593 1856.5 3
161.0959 31568.3 54
163.1115 581892.2 999
165.091 7101.5 12
169.1007 6269.7 10
171.0803 9297.1 15
171.1167 18186.7 31
173.0958 18290.3 31
173.1322 3398.3 5
175.1114 11741.8 20
177.0909 8630.3 14
179.1064 5923.1 10
181.0862 3008.7 5
181.1011 4950.7 8
183.1164 11650.3 20
185.0959 11049.3 18
185.1323 6995.2 12
187.0749 1984.7 3
187.1117 13262.6 22
189.0907 13181.4 22
189.1271 12448.3 21
191.1062 8800.1 15
195.1165 8211.1 14
197.0968 3291.4 5
197.132 9902.4 17
199.1115 11943.9 20
199.1477 2984.3 5
201.0914 3009.8 5
201.1271 8144.9 13
203.1062 5750.3 9
203.1427 4996.3 8
205.1222 3353.9 5
207.1014 4524.5 7
207.1164 6271.7 10
209.0955 1697.6 2
209.1323 8989.6 15
211.1115 6191.1 10
211.1477 4060 6
213.1271 9289.2 15
215.1061 3701.3 6
215.1433 3715.7 6
217.1219 6163 10
219.116 2417.4 4
221.1323 8398.6 14
223.1117 6022.6 10
223.148 8573.3 14
225.1271 15642.4 26
225.1637 7908.6 13
227.1427 9381.6 16
229.1216 4015.1 6
235.1482 5862.9 10
237.1271 6279.9 10
237.1634 9451.5 16
239.1425 26114.1 44
239.1792 5735.5 9
241.1217 11888.8 20
241.1584 19599.4 33
242.1672 3850.6 6
243.1375 7640.3 13
243.1739 10896 18
247.1474 6374.9 10
249.127 5314.4 9
249.1634 5393.6 9
251.142 5106.4 8
251.1791 2169.7 3
253.1582 7540 12
255.1374 7053.4 12
255.1738 15839.4 27
256.1815 2989.4 5
257.1531 13304.8 22
257.1898 9737.6 16
258.1611 11609.2 19
261.1472 3336.1 5
261.1633 2811.9 4
263.1433 3986.5 6
265.1582 32992.1 56
266.1672 4112.2 7
267.1381 5429 9
267.1739 44681.1 76
269.153 4282.9 7
269.1887 2934.5 5
271.1689 3016.5 5
277.158 4333.5 7
279.1739 14799.8 25
281.1524 3216.5 5
283.1688 42140 72
284.1767 17415.4 29
285.1484 6672.9 11
285.1844 24118.9 41
289.1585 5446.2 9
295.1688 12261.5 21
297.1848 13292.9 22
299.1637 36462.1 62
300.1723 6231.3 10
301.1795 39699.7 68
307.1687 17683.8 30
313.1796 15102.5 25
315.1948 5184.8 8
317.1738 4121.1 7
325.1793 21205.6 36
343.1896 29886.8 51
361.2004 123985.2 212
//
