ACCESSION: MSBNK-UFZ-WANA030205070APH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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 9.574 min
MS$FOCUSED_ION: BASE_PEAK 361.201
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16716732
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-0739000000-1f12ed31ca57c2245ff7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0697 C7H9+ 1 93.0699 -1.87
105.0696 C8H9+ 1 105.0699 -2.62
107.0852 C8H11+ 1 107.0855 -2.78
119.0853 C9H11+ 1 119.0855 -1.52
121.0645 C8H9O+ 1 121.0648 -2.3
121.1011 C9H13+ 1 121.1012 -0.73
123.0801 C8H11O+ 1 123.0804 -2.74
131.0855 C10H11+ 1 131.0855 -0.21
133.0645 C9H9O+ 1 133.0648 -1.98
133.1008 C10H13+ 1 133.1012 -2.84
135.0801 C9H11O+ 1 135.0804 -2.63
135.1165 C10H15+ 1 135.1168 -2.13
137.0961 C9H13O+ 1 137.0961 0.17
139.075 C8H11O2+ 1 139.0754 -2.53
143.0855 C11H11+ 1 143.0855 0.12
145.1008 C11H13+ 1 145.1012 -2.54
147.0801 C10H11O+ 1 147.0804 -2.16
147.1165 C11H15+ 1 147.1168 -2.22
149.096 C10H13O+ 1 149.0961 -0.72
153.0905 C9H13O2+ 1 153.091 -3.28
157.1009 C12H13+ 1 157.1012 -1.97
159.0801 C11H11O+ 1 159.0804 -1.89
159.1164 C12H15+ 1 159.1168 -2.71
161.0958 C11H13O+ 1 161.0961 -1.87
163.1114 C11H15O+ 1 163.1117 -2.31
165.0905 C10H13O2+ 1 165.091 -3.33
165.1275 C11H17O+ 1 165.1274 0.87
171.0801 C12H11O+ 1 171.0804 -2.04
171.1168 C13H15+ 1 171.1168 -0.22
173.0957 C12H13O+ 1 173.0961 -2.35
175.1111 C12H15O+ 1 175.1117 -3.79
177.0901 C11H13O2+ 1 177.091 -4.98
181.1007 C14H13+ 1 181.1012 -2.77
183.1167 C14H15+ 1 183.1168 -0.63
185.0955 C13H13O+ 1 185.0961 -3.11
187.1113 C13H15O+ 1 187.1117 -2.25
189.0904 C12H13O2+ 1 189.091 -3.21
189.1268 C13H17O+ 1 189.1274 -3.09
197.1326 C15H17+ 1 197.1325 0.6
199.111 C14H15O+ 1 199.1117 -3.49
201.1267 C14H17O+ 1 201.1274 -3.21
207.1017 C12H15O3+ 1 207.1016 0.52
207.1161 C16H15+ 1 207.1168 -3.52
211.111 C15H15O+ 1 211.1117 -3.43
213.1274 C15H17O+ 1 213.1274 -0.16
215.1423 C15H19O+ 1 215.143 -3.62
217.1216 C14H17O2+ 1 217.1223 -3.27
221.1319 C17H17+ 1 221.1325 -2.45
223.1107 C16H15O+ 1 223.1117 -4.64
223.1483 C17H19+ 1 223.1481 0.93
225.1274 C16H17O+ 1 225.1274 0.03
227.142 C16H19O+ 1 227.143 -4.6
229.1212 C15H17O2+ 1 229.1223 -4.84
237.1635 C18H21+ 1 237.1638 -1.37
239.1424 C17H19O+ 1 239.143 -2.66
239.1787 C18H23+ 1 239.1794 -2.89
241.1216 C16H17O2+ 1 241.1223 -2.79
241.1586 C17H21O+ 1 241.1587 -0.54
243.1377 C16H19O2+ 1 243.138 -1.19
243.1735 C17H23O+ 1 243.1743 -3.42
247.1479 C19H19+ 1 247.1481 -0.91
249.1641 C19H21+ 1 249.1638 1.13
253.1575 C18H21O+ 1 253.1587 -4.62
255.1369 C17H19O2+ 1 255.138 -3.99
255.1739 C18H23O+ 1 255.1743 -1.69
257.1529 C17H21O2+ 1 257.1536 -2.87
257.1891 C18H25O+ 1 257.19 -3.38
263.1422 C19H19O+ 1 263.143 -3.15
265.1582 C19H21O+ 1 265.1587 -1.95
267.1377 C18H19O2+ 1 267.138 -0.98
267.1739 C19H23O+ 1 267.1743 -1.81
279.1735 C20H23O+ 1 279.1743 -2.9
283.1686 C19H23O2+ 1 283.1693 -2.17
284.1763 C19H24O2+ 1 284.1771 -2.76
285.184 C19H25O2+ 1 285.1849 -3.01
289.1585 C21H21O+ 1 289.1587 -0.67
295.1681 C20H23O2+ 1 295.1693 -3.81
297.1838 C20H25O2+ 1 297.1849 -3.68
299.1634 C19H23O3+ 1 299.1642 -2.6
301.1791 C19H25O3+ 1 301.1798 -2.37
307.1683 C21H23O2+ 1 307.1693 -3.13
313.1789 C20H25O3+ 1 313.1798 -2.8
317.1743 C19H25O4+ 1 317.1747 -1.36
325.1789 C21H25O3+ 1 325.1798 -2.89
343.1895 C21H27O4+ 1 343.1904 -2.57
361.2 C21H29O5+ 1 361.201 -2.53
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
93.0697 8363.1 9
105.0696 20002.8 23
107.0852 11794.2 13
119.0853 10010.5 11
121.0645 69142 79
121.1011 5447.2 6
123.0801 9276.8 10
131.0855 7812.7 9
133.0645 3436.5 3
133.1008 4552.2 5
135.0801 26344.8 30
135.1165 16582.2 19
137.0961 6898.1 7
139.075 21027.4 24
143.0855 3240.4 3
145.1008 32490.9 37
147.0801 22042.4 25
147.1165 3397.9 3
149.096 7291.4 8
153.0905 5329 6
157.1009 5796.3 6
159.0801 6218.9 7
159.1164 3756.4 4
161.0958 15535.5 17
163.1114 476697.3 551
165.0905 3628 4
165.1275 3004.4 3
171.0801 6249.3 7
171.1168 9792.8 11
173.0957 8798.8 10
175.1111 4840 5
177.0901 3565 4
181.1007 4496.2 5
183.1167 4598.7 5
185.0955 4772 5
187.1113 5648.7 6
189.0904 8316.2 9
189.1268 5942.8 6
197.1326 2743.8 3
199.111 8886.8 10
201.1267 5268.9 6
207.1017 4585.4 5
207.1161 4091.7 4
211.111 5128.4 5
213.1274 3912.8 4
215.1423 2413.5 2
217.1216 3332.3 3
221.1319 6422.4 7
223.1107 2798.6 3
223.1483 6165 7
225.1274 6202.7 7
227.142 5357.4 6
229.1212 5694.6 6
237.1635 4002.1 4
239.1424 19232.6 22
239.1787 3763.2 4
241.1216 11397.3 13
241.1586 7846.5 9
243.1377 4102.5 4
243.1735 7288.7 8
247.1479 6477.2 7
249.1641 4368.9 5
253.1575 4543.5 5
255.1369 3778.1 4
255.1739 6554.8 7
257.1529 12261 14
257.1891 6569.5 7
263.1422 3634.9 4
265.1582 33175.9 38
267.1377 9414.1 10
267.1739 37726.1 43
279.1735 13334.3 15
283.1686 48226.2 55
284.1763 2417.6 2
285.184 32973.5 38
289.1585 5995.8 6
295.1681 15966 18
297.1838 13986.9 16
299.1634 34594.7 39
301.1791 55148.8 63
307.1683 24727.6 28
313.1789 25235.1 29
317.1743 3248.5 3
325.1789 39779.4 45
343.1895 85944.4 99
361.2 864079.8 999
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