ACCESSION: MSBNK-UFZ-UF415702
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2019.05.05 (Created 2017.01.05)
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: This spectrum was originally uploaded as prednisolone and corrected to cortisone upon expert review
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4154
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 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.017 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1325
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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-06xw-2910000000-84fec77617e1b7a1648b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.86
79.054 C6H7+ 1 79.0542 -2.42
81.0332 C5H5O+ 1 81.0335 -4.07
81.0697 C6H9+ 1 81.0699 -2.48
83.0489 C5H7O+ 1 83.0491 -2.45
91.054 C7H7+ 1 91.0542 -2.13
93.0696 C7H9+ 1 93.0699 -2.56
95.049 C6H7O+ 1 95.0491 -1.27
95.0853 C7H11+ 1 95.0855 -2
97.0646 C6H9O+ 1 97.0648 -2.3
105.0696 C8H9+ 1 105.0699 -2.37
107.0489 C7H7O+ 1 107.0491 -1.8
107.0853 C8H11+ 1 107.0855 -2.53
109.0646 C7H9O+ 1 109.0648 -1.9
109.1009 C8H13+ 1 109.1012 -2.47
111.0436 C6H7O2+ 1 111.0441 -3.9
115.054 C9H7+ 1 115.0542 -2.03
117.0696 C9H9+ 1 117.0699 -2.36
119.0853 C9H11+ 1 119.0855 -2.05
121.0645 C8H9O+ 1 121.0648 -2.25
121.101 C9H13+ 1 121.1012 -1.82
123.0802 C8H11O+ 1 123.0804 -2.02
128.0618 C10H8+ 1 128.0621 -2.09
129.0697 C10H9+ 1 129.0699 -1.74
130.0774 C10H10+ 1 130.0777 -2.1
131.0853 C10H11+ 1 131.0855 -2.11
133.0645 C9H9O+ 1 133.0648 -1.94
133.1009 C10H13+ 1 133.1012 -1.78
135.0802 C9H11O+ 1 135.0804 -1.97
135.1164 C10H15+ 1 135.1168 -2.82
137.0956 C9H13O+ 1 137.0961 -3.34
141.0696 C11H9+ 1 141.0699 -1.84
142.0775 C11H10+ 1 142.0777 -1.22
143.0853 C11H11+ 1 143.0855 -1.89
145.0645 C10H9O+ 1 145.0648 -1.98
145.1009 C11H13+ 1 145.1012 -1.93
147.0802 C10H11O+ 1 147.0804 -1.81
147.1164 C11H15+ 1 147.1168 -2.8
148.088 C10H12O+ 1 148.0883 -1.93
149.0958 C10H13O+ 1 149.0961 -1.75
155.0853 C12H11+ 1 155.0855 -1.6
157.0645 C11H9O+ 1 157.0648 -1.71
157.1009 C12H13+ 1 157.1012 -1.67
159.0803 C11H11O+ 1 159.0804 -0.61
159.1167 C12H15+ 1 159.1168 -0.95
161.0958 C11H13O+ 1 161.0961 -1.62
163.1114 C11H15O+ 1 163.1117 -1.85
164.1148 C6H16N2O3+ 1 164.1155 -4.41
167.0853 C13H11+ 1 167.0855 -1.62
169.101 C13H13+ 1 169.1012 -1.29
171.0801 C12H11O+ 1 171.0804 -1.81
171.1167 C13H15+ 1 171.1168 -0.88
173.0956 C12H13O+ 1 173.0961 -2.82
173.1325 C13H17+ 1 173.1325 -0.05
175.1116 C12H15O+ 1 175.1117 -0.92
179.0851 C14H11+ 1 179.0855 -2.18
180.093 C14H12+ 1 180.0934 -1.78
181.1007 C14H13+ 1 181.1012 -2.56
183.0802 C13H11O+ 1 183.0804 -1.28
183.1165 C14H15+ 1 183.1168 -1.91
184.0881 C13H12O+ 1 184.0883 -0.89
185.0958 C13H13O+ 1 185.0961 -1.81
185.1322 C14H17+ 1 185.1325 -1.45
187.1114 C13H15O+ 1 187.1117 -1.85
189.1274 C13H17O+ 1 189.1274 -0.2
192.0932 C15H12+ 1 192.0934 -0.73
193.1009 C15H13+ 1 193.1012 -1.39
194.1088 C15H14+ 1 194.109 -1.17
195.0799 C14H11O+ 1 195.0804 -2.55
195.1164 C15H15+ 1 195.1168 -1.97
197.0959 C14H13O+ 1 197.0961 -0.94
197.1322 C15H17+ 1 197.1325 -1.61
199.1112 C14H15O+ 1 199.1117 -2.74
199.1476 C15H19+ 1 199.1481 -2.7
201.1269 C14H17O+ 1 201.1274 -2.37
205.1008 C16H13+ 1 205.1012 -1.84
206.1094 C16H14+ 1 206.109 2.15
207.1164 C16H15+ 1 207.1168 -2.29
208.1245 C16H16+ 1 208.1247 -0.83
209.0963 C15H13O+ 1 209.0961 0.88
209.1319 C16H17+ 1 209.1325 -2.96
210.1038 C15H14O+ 1 210.1039 -0.52
211.1112 C15H15O+ 1 211.1117 -2.63
211.1477 C16H19+ 1 211.1481 -1.81
213.1273 C15H17O+ 1 213.1274 -0.56
215.1427 C15H19O+ 1 215.143 -1.8
221.1323 C17H17+ 1 221.1325 -0.71
223.1112 C16H15O+ 1 223.1117 -2.4
223.1476 C17H19+ 1 223.1481 -2.17
225.1268 C16H17O+ 1 225.1274 -2.55
227.1426 C16H19O+ 1 227.143 -1.95
237.1263 C17H17O+ 1 237.1274 -4.47
239.1428 C17H19O+ 1 239.143 -0.88
241.1583 C17H21O+ 1 241.1587 -1.46
242.1672 C17H22O+ 1 242.1665 2.82
243.1376 C16H19O2+ 1 243.138 -1.43
251.1429 C18H19O+ 1 251.143 -0.62
255.1732 C18H23O+ 1 255.1743 -4.4
257.1536 C17H21O2+ 1 257.1536 -0.19
258.1613 C17H22O2+ 1 258.1614 -0.6
269.1532 C18H21O2+ 1 269.1536 -1.49
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
77.0384 96936.4 108
79.054 336756.2 376
81.0332 14749.3 16
81.0697 260226.5 290
83.0489 240233 268
91.054 509688.3 569
93.0696 624968.1 697
95.049 56122.2 62
95.0853 148433.1 165
97.0646 432317.1 482
105.0696 894723.8 999
107.0489 130816 146
107.0853 466560.3 520
109.0646 103175.5 115
109.1009 10807 12
111.0436 10727.3 11
115.054 75025.8 83
117.0696 287548.9 321
119.0853 460972.9 514
121.0645 886371.8 989
121.101 140492.7 156
123.0802 139735 156
128.0618 115678.9 129
129.0697 175884.8 196
130.0774 131571 146
131.0853 256624.3 286
133.0645 114667.9 128
133.1009 133317.3 148
135.0802 134947.5 150
135.1164 57445.6 64
137.0956 11420.7 12
141.0696 83868.4 93
142.0775 97123.4 108
143.0853 267191.2 298
145.0645 78846.1 88
145.1009 431411.3 481
147.0802 160942.9 179
147.1164 28275.2 31
148.088 509183.9 568
149.0958 39946.6 44
155.0853 147606.1 164
157.0645 24888.3 27
157.1009 145473.1 162
159.0803 110153.9 122
159.1167 65020.9 72
161.0958 140285.5 156
163.1114 861936.9 962
164.1148 11618.9 12
167.0853 74402.2 83
169.101 120597.8 134
171.0801 60844.1 67
171.1167 64837.3 72
173.0956 56509.5 63
173.1325 12275.4 13
175.1116 31641.5 35
179.0851 59274.9 66
180.093 47193.6 52
181.1007 100734.2 112
183.0802 20605.5 23
183.1165 89190.8 99
184.0881 16511.9 18
185.0958 42512.9 47
185.1322 60073.1 67
187.1114 25700.9 28
189.1274 40671.7 45
192.0932 26906.4 30
193.1009 54254.4 60
194.1088 21598.8 24
195.0799 24219.6 27
195.1164 72542.6 80
197.0959 35302.6 39
197.1322 62289.6 69
199.1112 42212.6 47
199.1476 28636.8 31
201.1269 18535.4 20
205.1008 26970.6 30
206.1094 30318.3 33
207.1164 39013.9 43
208.1245 15800.2 17
209.0963 24011.6 26
209.1319 47379.3 52
210.1038 14688.1 16
211.1112 32846.6 36
211.1477 12332.8 13
213.1273 19783.3 22
215.1427 14813.7 16
221.1323 24820.3 27
223.1112 14314.2 15
223.1476 23278.5 25
225.1268 78327.7 87
227.1426 63740.9 71
237.1263 16078 17
239.1428 20338.9 22
241.1583 92743.7 103
242.1672 17126.3 19
243.1376 263348.8 294
251.1429 27248.8 30
255.1732 12734.3 14
257.1536 14134.2 15
258.1613 141992.4 158
269.1532 63435.8 70
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