ACCESSION: MSBNK-UFZ-WANA030225AF82PH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-0abd-3900000000-1afe436133be0eb1941b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -4.28
71.0489 C4H7O+ 1 71.0491 -3.09
77.0383 C6H5+ 1 77.0386 -3.38
79.054 C6H7+ 1 79.0542 -3.35
81.0333 C5H5O+ 1 81.0335 -2.56
81.0696 C6H9+ 1 81.0699 -3.04
83.0489 C5H7O+ 1 83.0491 -3.21
91.054 C7H7+ 1 91.0542 -2.91
93.0696 C7H9+ 1 93.0699 -2.87
95.0489 C6H7O+ 1 95.0491 -2.57
95.0853 C7H11+ 1 95.0855 -2.91
97.0645 C6H9O+ 1 97.0648 -2.78
103.0539 C8H7+ 1 103.0542 -3.48
105.0696 C8H9+ 1 105.0699 -2.84
107.0489 C7H7O+ 1 107.0491 -2.71
107.0852 C8H11+ 1 107.0855 -3.15
109.0645 C7H9O+ 1 109.0648 -2.74
115.0539 C9H7+ 1 115.0542 -2.79
116.0618 C9H8+ 1 116.0621 -2.43
117.0696 C9H9+ 1 117.0699 -2.67
119.0852 C9H11+ 1 119.0855 -2.96
121.0645 C8H9O+ 1 121.0648 -2.77
121.1008 C9H13+ 1 121.1012 -2.85
123.0801 C8H11O+ 1 123.0804 -2.73
128.0617 C10H8+ 1 128.0621 -2.59
129.0695 C10H9+ 1 129.0699 -3.16
130.0773 C10H10+ 1 130.0777 -3.13
131.0851 C10H11+ 1 131.0855 -2.99
132.0565 C9H8O+ 1 132.057 -3.59
133.0644 C9H9O+ 1 133.0648 -2.64
133.1008 C10H13+ 1 133.1012 -2.59
134.0723 C9H10O+ 1 134.0726 -2.5
135.0801 C9H11O+ 1 135.0804 -2.6
135.1165 C10H15+ 1 135.1168 -2.09
141.0696 C11H9+ 1 141.0699 -2.16
142.0774 C11H10+ 1 142.0777 -2.04
143.0851 C11H11+ 1 143.0855 -2.78
144.0565 C10H8O+ 1 144.057 -3.02
144.0929 C11H12+ 1 144.0934 -3.19
145.0644 C10H9O+ 1 145.0648 -2.69
145.1008 C11H13+ 1 145.1012 -2.64
146.072 C10H10O+ 1 146.0726 -4.55
147.08 C10H11O+ 1 147.0804 -2.86
148.0879 C10H12O+ 1 148.0883 -2.74
149.0956 C10H13O+ 1 149.0961 -3.44
153.0696 C12H9+ 1 153.0699 -1.95
154.0774 C12H10+ 1 154.0777 -2.05
155.0851 C12H11+ 1 155.0855 -2.44
156.0929 C12H12+ 1 156.0934 -2.72
157.064 C11H9O+ 1 157.0648 -4.89
157.1007 C12H13+ 1 157.1012 -2.91
158.0722 C11H10O+ 1 158.0726 -2.94
159.08 C11H11O+ 1 159.0804 -2.54
159.1167 C12H15+ 1 159.1168 -0.77
161.0958 C11H13O+ 1 161.0961 -2.03
163.1113 C11H15O+ 1 163.1117 -2.56
165.0694 C13H9+ 1 165.0699 -2.77
167.0851 C13H11+ 1 167.0855 -2.54
168.0929 C13H12+ 1 168.0934 -2.88
169.0645 C12H9O+ 1 169.0648 -1.73
169.1007 C13H13+ 1 169.1012 -2.77
170.1087 C13H14+ 1 170.109 -2.03
171.0801 C12H11O+ 1 171.0804 -2.06
171.1163 C13H15+ 1 171.1168 -2.82
173.0954 C12H13O+ 1 173.0961 -4.05
174.1034 C12H14O+ 1 174.1039 -2.98
179.0851 C14H11+ 1 179.0855 -2.27
180.0929 C14H12+ 1 180.0934 -2.34
181.1007 C14H13+ 1 181.1012 -2.4
182.1087 C14H14+ 1 182.109 -1.8
183.0799 C13H11O+ 1 183.0804 -3.07
183.1163 C14H15+ 1 183.1168 -2.62
184.0882 C13H12O+ 1 184.0883 -0.48
185.0956 C13H13O+ 1 185.0961 -2.53
185.1322 C14H17+ 1 185.1325 -1.75
187.1116 C13H15O+ 1 187.1117 -0.86
189.1267 C13H17O+ 1 189.1274 -3.91
191.0853 C15H11+ 1 191.0855 -1.04
193.1008 C15H13+ 1 193.1012 -1.81
194.1089 C15H14+ 1 194.109 -0.69
195.0801 C14H11O+ 1 195.0804 -1.73
195.1163 C15H15+ 1 195.1168 -2.48
196.124 C15H16+ 1 196.1247 -3.32
197.0955 C14H13O+ 1 197.0961 -2.79
197.1321 C15H17+ 1 197.1325 -2.13
199.1112 C14H15O+ 1 199.1117 -2.52
199.1476 C15H19+ 1 199.1481 -2.71
206.1085 C16H14+ 1 206.109 -2.42
207.1171 C16H15+ 1 207.1168 1.21
209.0955 C15H13O+ 1 209.0961 -2.62
209.1318 C16H17+ 1 209.1325 -3.46
211.1112 C15H15O+ 1 211.1117 -2.79
217.1011 C17H13+ 1 217.1012 -0.4
225.1268 C16H17O+ 1 225.1274 -2.6
226.1349 C16H18O+ 1 226.1352 -1.56
227.1432 C16H19O+ 1 227.143 0.6
240.1512 C17H20O+ 1 240.1509 1.46
241.1578 C17H21O+ 1 241.1587 -3.79
243.1373 C16H19O2+ 1 243.138 -2.53
258.1608 C17H22O2+ 1 258.1614 -2.34
269.1524 C18H21O2+ 1 269.1536 -4.42
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
69.0696 25087.2 95
71.0489 5320.7 20
77.0383 20465.9 77
79.054 108607.5 413
81.0333 5346.8 20
81.0696 86636.9 329
83.0489 81933 311
91.054 164731.1 627
93.0696 194983.5 742
95.0489 19574.3 74
95.0853 40630 154
97.0645 121876.9 464
103.0539 13546.5 51
105.0696 262347.1 999
107.0489 43675.9 166
107.0852 112905.7 429
109.0645 24174.2 92
115.0539 23074 87
116.0618 14212.6 54
117.0696 78455.1 298
119.0852 109951.5 418
121.0645 204842.7 780
121.1008 28919.8 110
123.0801 30456.8 115
128.0617 37830 144
129.0695 49761.1 189
130.0773 42791.5 162
131.0851 64745.7 246
132.0565 6035 22
133.0644 28650.3 109
133.1008 26141.2 99
134.0723 4556.6 17
135.0801 20033 76
135.1165 9755 37
141.0696 22718.9 86
142.0774 30204 115
143.0851 62519.7 238
144.0565 7113.8 27
144.0929 6831.7 26
145.0644 15641.4 59
145.1008 83532.1 318
146.072 8999.3 34
147.08 47385.5 180
148.0879 143132.6 545
149.0956 3746.8 14
153.0696 11930.4 45
154.0774 9410.9 35
155.0851 32643.4 124
156.0929 10543.3 40
157.064 6297.9 23
157.1007 22216.4 84
158.0722 6634.7 25
159.08 19588.1 74
159.1167 11367.9 43
161.0958 22238.9 84
163.1113 138620.9 527
165.0694 17286.7 65
167.0851 21555.1 82
168.0929 11966.9 45
169.0645 2957 11
169.1007 26100.8 99
170.1087 5565.4 21
171.0801 10641.5 40
171.1163 12860 48
173.0954 12802.4 48
174.1034 27359.6 104
179.0851 18518 70
180.0929 8668.7 33
181.1007 22400.8 85
182.1087 10145.7 38
183.0799 6234.1 23
183.1163 18082.5 68
184.0882 3223.6 12
185.0956 5574.7 21
185.1322 13065.8 49
187.1116 4329.1 16
189.1267 6317.6 24
191.0853 6611.4 25
193.1008 14466.5 55
194.1089 7065.9 26
195.0801 3656.2 13
195.1163 11916.5 45
196.124 2845.2 10
197.0955 6044.8 23
197.1321 8103 30
199.1112 7567.8 28
199.1476 6623.7 25
206.1085 5845.7 22
207.1171 4471.7 17
209.0955 7137.6 27
209.1318 7032.7 26
211.1112 7189.8 27
217.1011 4298 16
225.1268 16055.6 61
226.1349 11596.1 44
227.1432 10477 39
240.1512 4233.7 16
241.1578 9943 37
243.1373 45601 173
258.1608 13148.3 50
269.1524 9270.4 35
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