ACCESSION: MSBNK-UFZ-WANA030211C9CFPH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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-0941000000-ecbf621682609dc46eee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -3.61
79.054 C6H7+ 1 79.0542 -2.54
81.0696 C6H9+ 1 81.0699 -2.9
83.0488 C5H7O+ 1 83.0491 -3.99
91.0541 C7H7+ 1 91.0542 -1.56
93.0697 C7H9+ 1 93.0699 -2.36
95.0853 C7H11+ 1 95.0855 -2.34
97.0646 C6H9O+ 1 97.0648 -2
105.0696 C8H9+ 1 105.0699 -2.31
107.0489 C7H7O+ 1 107.0491 -2.7
107.0853 C8H11+ 1 107.0855 -2.57
109.0646 C7H9O+ 1 109.0648 -1.96
109.1008 C8H13+ 1 109.1012 -3.57
111.0802 C7H11O+ 1 111.0804 -2.2
119.0853 C9H11+ 1 119.0855 -2.25
121.0645 C8H9O+ 1 121.0648 -2.27
121.1009 C9H13+ 1 121.1012 -2.47
123.0801 C8H11O+ 1 123.0804 -2.99
131.0852 C10H11+ 1 131.0855 -2.77
133.0643 C9H9O+ 1 133.0648 -3.69
133.1009 C10H13+ 1 133.1012 -1.81
135.0801 C9H11O+ 1 135.0804 -2.74
135.1166 C10H15+ 1 135.1168 -2.01
137.0958 C9H13O+ 1 137.0961 -2.48
139.075 C8H11O2+ 1 139.0754 -2.4
143.0852 C11H11+ 1 143.0855 -2.05
145.0644 C10H9O+ 1 145.0648 -2.39
145.1008 C11H13+ 1 145.1012 -2.34
147.0801 C10H11O+ 1 147.0804 -2.26
147.1164 C11H15+ 1 147.1168 -2.94
149.0958 C10H13O+ 1 149.0961 -2.13
151.0753 C9H11O2+ 1 151.0754 -0.44
151.1113 C10H15O+ 1 151.1117 -2.92
153.091 C9H13O2+ 1 153.091 -0.35
155.085 C12H11+ 1 155.0855 -3.14
157.1009 C12H13+ 1 157.1012 -1.66
159.08 C11H11O+ 1 159.0804 -2.65
159.1166 C12H15+ 1 159.1168 -1.65
161.0591 C10H9O2+ 1 161.0597 -3.52
161.0958 C11H13O+ 1 161.0961 -1.78
163.1113 C11H15O+ 1 163.1117 -2.42
165.0909 C10H13O2+ 1 165.091 -0.86
169.1006 C13H13+ 1 169.1012 -3.66
171.0802 C12H11O+ 1 171.0804 -1.69
171.1165 C13H15+ 1 171.1168 -1.65
173.0957 C12H13O+ 1 173.0961 -2.36
173.1321 C13H17+ 1 173.1325 -2.23
175.1113 C12H15O+ 1 175.1117 -2.58
177.0907 C11H13O2+ 1 177.091 -1.54
179.1063 C11H15O2+ 1 179.1067 -1.93
181.086 C10H13O3+ 1 181.0859 0.59
181.101 C14H13+ 1 181.1012 -0.99
183.1163 C14H15+ 1 183.1168 -2.88
185.0957 C13H13O+ 1 185.0961 -1.95
185.1322 C14H17+ 1 185.1325 -1.75
187.0747 C12H11O2+ 1 187.0754 -3.25
187.1116 C13H15O+ 1 187.1117 -0.77
189.0905 C12H13O2+ 1 189.091 -2.47
189.1269 C13H17O+ 1 189.1274 -2.51
191.1061 C12H15O2+ 1 191.1067 -3.05
195.1164 C15H15+ 1 195.1168 -2.42
197.0967 C14H13O+ 1 197.0961 3.02
197.1319 C15H17+ 1 197.1325 -3.07
199.1113 C14H15O+ 1 199.1117 -2.13
199.1475 C15H19+ 1 199.1481 -3.01
201.0912 C13H13O2+ 1 201.091 1.07
201.1269 C14H17O+ 1 201.1274 -2.31
203.106 C13H15O2+ 1 203.1067 -3.05
203.1425 C14H19O+ 1 203.143 -2.49
205.122 C13H17O2+ 1 205.1223 -1.28
207.1012 C12H15O3+ 1 207.1016 -1.86
207.1162 C16H15+ 1 207.1168 -3.18
209.0953 C15H13O+ 1 209.0961 -3.59
209.1321 C16H17+ 1 209.1325 -1.59
211.1113 C15H15O+ 1 211.1117 -1.87
211.1475 C16H19+ 1 211.1481 -2.85
213.1269 C15H17O+ 1 213.1274 -2.41
215.106 C14H15O2+ 1 215.1067 -3.24
215.1431 C15H19O+ 1 215.143 0.19
217.1217 C14H17O2+ 1 217.1223 -2.7
219.1159 C17H15+ 1 219.1168 -4.41
221.1321 C17H17+ 1 221.1325 -1.6
223.1115 C16H15O+ 1 223.1117 -1.05
223.1478 C17H19+ 1 223.1481 -1.56
225.1269 C16H17O+ 1 225.1274 -2.31
225.1635 C17H21+ 1 225.1638 -1.13
227.1425 C16H19O+ 1 227.143 -2.34
229.1215 C15H17O2+ 1 229.1223 -3.67
235.1481 C18H19+ 1 235.1481 -0.3
237.127 C17H17O+ 1 237.1274 -1.79
237.1632 C18H21+ 1 237.1638 -2.46
239.1424 C17H19O+ 1 239.143 -2.84
239.179 C18H23+ 1 239.1794 -1.72
241.1215 C16H17O2+ 1 241.1223 -3.27
241.1582 C17H21O+ 1 241.1587 -1.85
242.167 C17H22O+ 1 242.1665 2.08
243.1374 C16H19O2+ 1 243.138 -2.41
243.1737 C17H23O+ 1 243.1743 -2.44
247.1472 C19H19+ 1 247.1481 -3.65
249.1269 C18H17O+ 1 249.1274 -2.1
249.1632 C19H21+ 1 249.1638 -2.13
251.1418 C18H19O+ 1 251.143 -4.8
251.1789 C19H23+ 1 251.1794 -1.92
253.158 C18H21O+ 1 253.1587 -2.58
255.1373 C17H19O2+ 1 255.138 -2.63
255.1737 C18H23O+ 1 255.1743 -2.6
256.1814 C18H24O+ 1 256.1822 -3
257.153 C17H21O2+ 1 257.1536 -2.3
257.1897 C18H25O+ 1 257.19 -1.26
258.1609 C17H22O2+ 1 258.1614 -1.87
261.1632 C20H21+ 1 261.1638 -2.31
263.1431 C19H19O+ 1 263.143 0.31
265.1581 C19H21O+ 1 265.1587 -2.33
266.167 C19H22O+ 1 266.1665 1.88
267.1379 C18H19O2+ 1 267.138 -0.09
267.1738 C19H23O+ 1 267.1743 -2.07
269.1529 C18H21O2+ 1 269.1536 -2.8
271.1688 C18H23O2+ 1 271.1693 -1.75
277.1579 C20H21O+ 1 277.1587 -3.04
279.1737 C20H23O+ 1 279.1743 -2.24
281.1522 C19H21O2+ 1 281.1536 -4.89
283.1687 C19H23O2+ 1 283.1693 -2.05
284.1766 C19H24O2+ 1 284.1771 -1.77
285.1482 C18H21O3+ 1 285.1485 -1.14
285.1842 C19H25O2+ 1 285.1849 -2.34
289.1583 C21H21O+ 1 289.1587 -1.38
295.1686 C20H23O2+ 1 295.1693 -2.23
297.1846 C20H25O2+ 1 297.1849 -1.18
299.1635 C19H23O3+ 1 299.1642 -2.16
300.1721 C19H24O3+ 1 300.172 0.34
301.1793 C19H25O3+ 1 301.1798 -1.73
307.1684 C21H23O2+ 1 307.1693 -2.8
313.1793 C20H25O3+ 1 313.1798 -1.73
315.1945 C20H27O3+ 1 315.1955 -3.06
317.1735 C19H25O4+ 1 317.1747 -3.78
325.179 C21H25O3+ 1 325.1798 -2.66
343.1892 C21H27O4+ 1 343.1904 -3.32
361.1999 C21H29O5+ 1 361.201 -2.82
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
69.0696 1968.6 3
79.054 5321 9
81.0696 15043 25
83.0488 5330.8 9
91.0541 2753.9 4
93.0697 27340.1 46
95.0853 10482.1 17
97.0646 22486.8 38
105.0696 40261.2 69
107.0489 2196.4 3
107.0853 25626.6 43
109.0646 6108.9 10
109.1008 2152.1 3
111.0802 2375.5 4
119.0853 20779.1 35
121.0645 103459.4 177
121.1009 15223.8 26
123.0801 18788.5 32
131.0852 9752.2 16
133.0643 6586.2 11
133.1009 12889.1 22
135.0801 41020 70
135.1166 29685.9 50
137.0958 8325.6 14
139.075 26526.8 45
143.0852 13046.3 22
145.0644 5151.9 8
145.1008 61738.1 105
147.0801 35955.6 61
147.1164 6116.2 10
149.0958 15457.8 26
151.0753 5180.1 8
151.1113 2860.8 4
153.091 6572.4 11
155.085 4667.9 8
157.1009 10004.2 17
159.08 14014.8 24
159.1166 8626.5 14
161.0591 1856.5 3
161.0958 31568.3 54
163.1113 581892.2 999
165.0909 7101.5 12
169.1006 6269.7 10
171.0802 9297.1 15
171.1165 18186.7 31
173.0957 18290.3 31
173.1321 3398.3 5
175.1113 11741.8 20
177.0907 8630.3 14
179.1063 5923.1 10
181.086 3008.7 5
181.101 4950.7 8
183.1163 11650.3 20
185.0957 11049.3 18
185.1322 6995.2 12
187.0747 1984.7 3
187.1116 13262.6 22
189.0905 13181.4 22
189.1269 12448.3 21
191.1061 8800.1 15
195.1164 8211.1 14
197.0967 3291.4 5
197.1319 9902.4 17
199.1113 11943.9 20
199.1475 2984.3 5
201.0912 3009.8 5
201.1269 8144.9 13
203.106 5750.3 9
203.1425 4996.3 8
205.122 3353.9 5
207.1012 4524.5 7
207.1162 6271.7 10
209.0953 1697.6 2
209.1321 8989.6 15
211.1113 6191.1 10
211.1475 4060 6
213.1269 9289.2 15
215.106 3701.3 6
215.1431 3715.7 6
217.1217 6163 10
219.1159 2417.4 4
221.1321 8398.6 14
223.1115 6022.6 10
223.1478 8573.3 14
225.1269 15642.4 26
225.1635 7908.6 13
227.1425 9381.6 16
229.1215 4015.1 6
235.1481 5862.9 10
237.127 6279.9 10
237.1632 9451.5 16
239.1424 26114.1 44
239.179 5735.5 9
241.1215 11888.8 20
241.1582 19599.4 33
242.167 3850.6 6
243.1374 7640.3 13
243.1737 10896 18
247.1472 6374.9 10
249.1269 5314.4 9
249.1632 5393.6 9
251.1418 5106.4 8
251.1789 2169.7 3
253.158 7540 12
255.1373 7053.4 12
255.1737 15839.4 27
256.1814 2989.4 5
257.153 13304.8 22
257.1897 9737.6 16
258.1609 11609.2 19
261.1632 2811.9 4
263.1431 3986.5 6
265.1581 32992.1 56
266.167 4112.2 7
267.1379 5429 9
267.1738 44681.1 76
269.1529 4282.9 7
271.1688 3016.5 5
277.1579 4333.5 7
279.1737 14799.8 25
281.1522 3216.5 5
283.1687 42140 72
284.1766 17415.4 29
285.1482 6672.9 11
285.1842 24118.9 41
289.1583 5446.2 9
295.1686 12261.5 21
297.1846 13292.9 22
299.1635 36462.1 62
300.1721 6231.3 10
301.1793 39699.7 68
307.1684 17683.8 30
313.1793 15102.5 25
315.1945 5184.8 8
317.1735 4121.1 7
325.179 21205.6 36
343.1892 29886.8 51
361.1999 123985.2 212
//
