ACCESSION: MSBNK-UFZ-WANA0302213166PH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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 70 % (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 9.572 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 15381135
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: splash10-08mj-2910000000-61e57a1ad09bcf1e2ec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.75
69.0332 C4H5O+ 1 69.0335 -4.82
69.0696 C5H9+ 1 69.0699 -4.61
71.0489 C4H7O+ 1 71.0491 -3.3
77.0383 C6H5+ 1 77.0386 -3.38
79.054 C6H7+ 1 79.0542 -3.06
81.0333 C5H5O+ 1 81.0335 -2.09
81.0696 C6H9+ 1 81.0699 -2.95
83.0489 C5H7O+ 1 83.0491 -3.12
91.054 C7H7+ 1 91.0542 -2.41
93.0696 C7H9+ 1 93.0699 -2.46
95.0489 C6H7O+ 1 95.0491 -2.57
95.0853 C7H11+ 1 95.0855 -2.83
97.0646 C6H9O+ 1 97.0648 -2.46
105.0696 C8H9+ 1 105.0699 -2.55
107.0489 C7H7O+ 1 107.0491 -2.07
107.0852 C8H11+ 1 107.0855 -2.72
109.0644 C7H9O+ 1 109.0648 -3.37
109.101 C8H13+ 1 109.1012 -1.91
111.0801 C7H11O+ 1 111.0804 -3.1
115.054 C9H7+ 1 115.0542 -1.79
117.0696 C9H9+ 1 117.0699 -2.41
119.0852 C9H11+ 1 119.0855 -2.64
121.0645 C8H9O+ 1 121.0648 -2.52
121.1009 C9H13+ 1 121.1012 -2.66
123.0801 C8H11O+ 1 123.0804 -3.1
128.0619 C10H8+ 1 128.0621 -0.92
129.0695 C10H9+ 1 129.0699 -2.8
130.0774 C10H10+ 1 130.0777 -1.96
131.0852 C10H11+ 1 131.0855 -2.76
133.0645 C9H9O+ 1 133.0648 -2.18
133.1009 C10H13+ 1 133.1012 -2.25
134.0721 C9H10O+ 1 134.0726 -3.75
135.0801 C9H11O+ 1 135.0804 -2.37
135.1165 C10H15+ 1 135.1168 -2.43
137.0955 C9H13O+ 1 137.0961 -4.23
139.075 C8H11O2+ 1 139.0754 -2.69
141.0694 C11H9+ 1 141.0699 -3.56
142.0773 C11H10+ 1 142.0777 -2.79
143.0852 C11H11+ 1 143.0855 -2.57
145.0646 C10H9O+ 1 145.0648 -1.64
145.1008 C11H13+ 1 145.1012 -2.54
147.0801 C10H11O+ 1 147.0804 -2.65
147.1165 C11H15+ 1 147.1168 -2.3
148.0879 C10H12O+ 1 148.0883 -2.53
149.0956 C10H13O+ 1 149.0961 -3.54
153.0694 C12H9+ 1 153.0699 -3.05
154.0772 C12H10+ 1 154.0777 -3.34
155.0852 C12H11+ 1 155.0855 -2.14
156.0926 C12H12+ 1 156.0934 -4.78
157.0646 C11H9O+ 1 157.0648 -1.3
157.1009 C12H13+ 1 157.1012 -2.03
158.0723 C11H10O+ 1 158.0726 -2.07
159.08 C11H11O+ 1 159.0804 -2.63
159.1164 C12H15+ 1 159.1168 -2.4
161.0958 C11H13O+ 1 161.0961 -2.03
163.1113 C11H15O+ 1 163.1117 -2.47
165.0695 C13H9+ 1 165.0699 -2.12
167.0853 C13H11+ 1 167.0855 -1.17
168.0931 C13H12+ 1 168.0934 -1.61
169.1006 C13H13+ 1 169.1012 -3.13
171.08 C12H11O+ 1 171.0804 -2.5
171.1164 C13H15+ 1 171.1168 -2.64
173.0955 C12H13O+ 1 173.0961 -3.35
174.1034 C12H14O+ 1 174.1039 -2.8
175.1112 C12H15O+ 1 175.1117 -3.22
179.085 C14H11+ 1 179.0855 -2.86
180.0929 C14H12+ 1 180.0934 -2.42
181.1008 C14H13+ 1 181.1012 -1.98
182.1086 C14H14+ 1 182.109 -2.3
183.0802 C13H11O+ 1 183.0804 -1.24
183.1164 C14H15+ 1 183.1168 -2.37
185.0957 C13H13O+ 1 185.0961 -2.2
185.1321 C14H17+ 1 185.1325 -2.08
187.1113 C13H15O+ 1 187.1117 -2.33
189.0904 C12H13O2+ 1 189.091 -3.38
189.1271 C13H17O+ 1 189.1274 -1.41
191.086 C15H11+ 1 191.0855 2.23
192.0928 C15H12+ 1 192.0934 -2.7
193.1008 C15H13+ 1 193.1012 -1.73
194.1089 C15H14+ 1 194.109 -0.61
195.0803 C14H11O+ 1 195.0804 -0.56
195.1162 C15H15+ 1 195.1168 -3.26
196.1253 C15H16+ 1 196.1247 3.06
197.0956 C14H13O+ 1 197.0961 -2.63
197.1321 C15H17+ 1 197.1325 -2.06
199.1113 C14H15O+ 1 199.1117 -2.44
199.1477 C15H19+ 1 199.1481 -2.33
201.0906 C13H13O2+ 1 201.091 -1.9
201.1267 C14H17O+ 1 201.1274 -3.54
203.1434 C14H19O+ 1 203.143 1.85
205.101 C16H13+ 1 205.1012 -0.95
206.1082 C16H14+ 1 206.109 -3.75
207.1165 C16H15+ 1 207.1168 -1.67
209.0957 C15H13O+ 1 209.0961 -1.96
209.1319 C16H17+ 1 209.1325 -2.58
211.1114 C15H15O+ 1 211.1117 -1.71
211.1479 C16H19+ 1 211.1481 -1.1
213.127 C15H17O+ 1 213.1274 -1.75
215.1431 C15H19O+ 1 215.143 0.48
217.1003 C17H13+ 1 217.1012 -4.2
221.1321 C17H17+ 1 221.1325 -1.88
223.1474 C17H19+ 1 223.1481 -3.22
224.1191 C16H16O+ 1 224.1196 -1.87
225.1269 C16H17O+ 1 225.1274 -2.26
225.1636 C17H21+ 1 225.1638 -0.87
226.135 C16H18O+ 1 226.1352 -0.96
227.1427 C16H19O+ 1 227.143 -1.35
229.1597 C16H21O+ 1 229.1587 4.6
231.1159 C18H15+ 1 231.1168 -3.99
232.125 C18H16+ 1 232.1247 1.69
235.148 C18H19+ 1 235.1481 -0.65
237.1272 C17H17O+ 1 237.1274 -0.98
237.1632 C18H21+ 1 237.1638 -2.44
239.1423 C17H19O+ 1 239.143 -2.94
240.151 C17H20O+ 1 240.1509 0.63
241.1583 C17H21O+ 1 241.1587 -1.77
242.1664 C17H22O+ 1 242.1665 -0.69
243.1372 C16H19O2+ 1 243.138 -2.97
249.1276 C18H17O+ 1 249.1274 0.94
251.1429 C18H19O+ 1 251.143 -0.45
253.1587 C18H21O+ 1 253.1587 0.1
255.1735 C18H23O+ 1 255.1743 -3.18
256.1813 C18H24O+ 1 256.1822 -3.35
257.1534 C17H21O2+ 1 257.1536 -0.75
258.161 C17H22O2+ 1 258.1614 -1.86
265.1576 C19H21O+ 1 265.1587 -4.3
269.153 C18H21O2+ 1 269.1536 -2.27
284.1761 C19H24O2+ 1 284.1771 -3.32
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
67.0539 36603.3 48
69.0332 20763 27
69.0696 34392.4 45
71.0489 9059.7 11
77.0383 7937.4 10
79.054 96071.8 126
81.0333 6264.4 8
81.0696 123399.6 162
83.0489 98068.3 129
91.054 96451.6 127
93.0696 285279.2 376
95.0489 22284.9 29
95.0853 77693.7 102
97.0646 190336.8 250
105.0696 336133.5 443
107.0489 41725.2 55
107.0852 242730.4 319
109.0644 46521.7 61
109.101 13711.3 18
111.0801 8014.4 10
115.054 8415.8 11
117.0696 73368.7 96
119.0852 181240.6 238
121.0645 383579.2 505
121.1009 98606.6 129
123.0801 82989.2 109
128.0619 12746.4 16
129.0695 43759.3 57
130.0774 24228.9 31
131.0852 97489.6 128
133.0645 33733.8 44
133.1009 74222.2 97
134.0721 3515.4 4
135.0801 75057.5 98
135.1165 57468.5 75
137.0955 8747.2 11
139.075 11203.1 14
141.0694 14292.7 18
142.0773 16473.6 21
143.0852 96251.7 126
145.0646 24335 32
145.1008 236675.9 312
147.0801 86770.1 114
147.1165 20440.2 26
148.0879 104878.8 138
149.0956 30868.6 40
153.0694 8538.5 11
154.0772 5359.9 7
155.0852 48590.8 64
156.0926 8746.6 11
157.0646 12094.5 15
157.1009 62204.6 82
158.0723 10316 13
159.08 53188.4 70
159.1164 39231.6 51
161.0958 72026 94
163.1113 757792.2 999
165.0695 10245.7 13
167.0853 20056.9 26
168.0931 13479.7 17
169.1006 47181.5 62
171.08 29749.6 39
171.1164 41053.3 54
173.0955 39730.6 52
174.1034 18483.7 24
175.1112 24658 32
179.085 12868.2 16
180.0929 8586 11
181.1008 36530.1 48
182.1086 14209.1 18
183.0802 9546.8 12
183.1164 50174.9 66
185.0957 26711.6 35
185.1321 26935 35
187.1113 16652.8 21
189.0904 8785.5 11
189.1271 25677.9 33
191.086 5182.3 6
192.0928 7646.8 10
193.1008 15183.2 20
194.1089 13326.7 17
195.0803 5055.6 6
195.1162 37057.2 48
196.1253 6073.2 8
197.0956 15160.2 19
197.1321 34554.9 45
199.1113 23623.4 31
199.1477 17532.2 23
201.0906 4642 6
201.1267 13407.3 17
203.1434 5517.3 7
205.101 6113.4 8
206.1082 12489.8 16
207.1165 21191.2 27
209.0957 8567.6 11
209.1319 19548.7 25
211.1114 15663 20
211.1479 12698.3 16
213.127 12780.1 16
215.1431 6832.1 9
217.1003 6108.4 8
221.1321 16375.1 21
223.1474 9914.8 13
224.1191 6255.1 8
225.1269 23864.7 31
225.1636 7535.8 9
226.135 15969.3 21
227.1427 26549.6 35
229.1597 3581.7 4
231.1159 4742.4 6
232.125 4998.7 6
235.148 3631.3 4
237.1272 8130.8 10
237.1632 7192.7 9
239.1423 16423.4 21
240.151 10336 13
241.1583 52009.1 68
242.1664 23842.6 31
243.1372 36118.7 47
249.1276 5537.4 7
251.1429 10421.8 13
253.1587 8734.4 11
255.1735 13260.6 17
256.1813 15846 20
257.1534 7670.5 10
258.161 86046.2 113
265.1576 6430.7 8
269.153 40196.1 52
284.1761 17008.4 22
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