ACCESSION: MSBNK-UFZ-WANA0302237762PH
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0c04-2900000000-736dafc474da8dd7b33a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.41
69.0332 C4H5O+ 1 69.0335 -4.27
69.0696 C5H9+ 1 69.0699 -4.28
71.0488 C4H7O+ 1 71.0491 -4.7
77.0383 C6H5+ 1 77.0386 -3.09
79.054 C6H7+ 1 79.0542 -2.87
81.0333 C5H5O+ 1 81.0335 -2.94
81.0697 C6H9+ 1 81.0699 -2.57
83.0489 C5H7O+ 1 83.0491 -2.85
91.054 C7H7+ 1 91.0542 -2.41
93.0697 C7H9+ 1 93.0699 -2.21
95.0489 C6H7O+ 1 95.0491 -2.74
95.0853 C7H11+ 1 95.0855 -2.1
97.0646 C6H9O+ 1 97.0648 -2.23
103.054 C8H7+ 1 103.0542 -2.22
105.0696 C8H9+ 1 105.0699 -2.33
107.0489 C7H7O+ 1 107.0491 -2.21
107.0853 C8H11+ 1 107.0855 -2.44
109.0645 C7H9O+ 1 109.0648 -2.53
109.1012 C8H13+ 1 109.1012 -0.09
111.0803 C7H11O+ 1 111.0804 -0.9
115.0541 C9H7+ 1 115.0542 -1.46
116.0616 C9H8+ 1 116.0621 -3.88
117.0696 C9H9+ 1 117.0699 -2.15
119.0853 C9H11+ 1 119.0855 -2.19
121.0645 C8H9O+ 1 121.0648 -2.33
121.1009 C9H13+ 1 121.1012 -2.28
123.0801 C8H11O+ 1 123.0804 -2.79
128.0617 C10H8+ 1 128.0621 -3.07
129.0696 C10H9+ 1 129.0699 -2.21
130.0774 C10H10+ 1 130.0777 -2.31
131.0852 C10H11+ 1 131.0855 -2.52
132.0568 C9H8O+ 1 132.057 -1.16
133.0645 C9H9O+ 1 133.0648 -1.95
133.1009 C10H13+ 1 133.1012 -2.36
135.0801 C9H11O+ 1 135.0804 -2.37
135.1165 C10H15+ 1 135.1168 -2.66
137.0958 C9H13O+ 1 137.0961 -2.12
139.0749 C8H11O2+ 1 139.0754 -3.02
141.0696 C11H9+ 1 141.0699 -2.16
142.0774 C11H10+ 1 142.0777 -2.04
143.0852 C11H11+ 1 143.0855 -2.14
144.0569 C10H8O+ 1 144.057 -0.59
144.0928 C11H12+ 1 144.0934 -3.82
145.0645 C10H9O+ 1 145.0648 -2.27
145.1009 C11H13+ 1 145.1012 -2.22
146.0721 C10H10O+ 1 146.0726 -3.72
147.0801 C10H11O+ 1 147.0804 -2.03
147.1165 C11H15+ 1 147.1168 -2.3
148.0879 C10H12O+ 1 148.0883 -2.33
153.0694 C12H9+ 1 153.0699 -3.15
154.0772 C12H10+ 1 154.0777 -3.24
155.0851 C12H11+ 1 155.0855 -2.54
156.0928 C12H12+ 1 156.0934 -3.51
157.0644 C11H9O+ 1 157.0648 -2.37
157.1008 C12H13+ 1 157.1012 -2.13
158.0722 C11H10O+ 1 158.0726 -2.55
159.0801 C11H11O+ 1 159.0804 -2.25
159.1166 C12H15+ 1 159.1168 -1.25
161.0958 C11H13O+ 1 161.0961 -1.84
163.1114 C11H15O+ 1 163.1117 -2.18
165.0696 C13H9+ 1 165.0699 -1.56
167.0853 C13H11+ 1 167.0855 -1.17
168.0929 C13H12+ 1 168.0934 -2.43
169.0646 C12H9O+ 1 169.0648 -0.92
169.1008 C13H13+ 1 169.1012 -2.05
170.1087 C13H14+ 1 170.109 -1.67
171.0801 C12H11O+ 1 171.0804 -2.23
171.1165 C13H15+ 1 171.1168 -1.66
173.0956 C12H13O+ 1 173.0961 -2.64
174.1035 C12H14O+ 1 174.1039 -2.19
175.1113 C12H15O+ 1 175.1117 -2.78
179.0852 C14H11+ 1 179.0855 -1.67
180.0929 C14H12+ 1 180.0934 -2.42
181.1007 C14H13+ 1 181.1012 -2.66
182.1088 C14H14+ 1 182.109 -1.21
183.0799 C13H11O+ 1 183.0804 -2.99
183.1164 C14H15+ 1 183.1168 -2.12
184.0879 C13H12O+ 1 184.0883 -1.8
185.0959 C13H13O+ 1 185.0961 -1.05
185.132 C14H17+ 1 185.1325 -2.58
187.1113 C13H15O+ 1 187.1117 -2.17
189.1271 C13H17O+ 1 189.1274 -1.73
191.0853 C15H11+ 1 191.0855 -1.44
192.093 C15H12+ 1 192.0934 -1.74
193.1009 C15H13+ 1 193.1012 -1.33
194.1087 C15H14+ 1 194.109 -1.71
195.0806 C14H11O+ 1 195.0804 0.85
195.1165 C15H15+ 1 195.1168 -1.46
196.1247 C15H16+ 1 196.1247 0.34
197.0961 C14H13O+ 1 197.0961 0.23
197.1321 C15H17+ 1 197.1325 -2.06
199.1111 C14H15O+ 1 199.1117 -2.97
199.1477 C15H19+ 1 199.1481 -2.25
201.1273 C14H17O+ 1 201.1274 -0.65
205.1002 C16H13+ 1 205.1012 -4.97
206.1089 C16H14+ 1 206.109 -0.28
207.1167 C16H15+ 1 207.1168 -0.63
209.0956 C15H13O+ 1 209.0961 -2.47
209.1322 C16H17+ 1 209.1325 -1.27
211.1114 C15H15O+ 1 211.1117 -1.78
213.1272 C15H17O+ 1 213.1274 -1.11
217.1005 C17H13+ 1 217.1012 -3.21
221.133 C17H17+ 1 221.1325 2.19
223.1112 C16H15O+ 1 223.1117 -2.36
223.148 C17H19+ 1 223.1481 -0.48
224.119 C16H16O+ 1 224.1196 -2.75
225.1268 C16H17O+ 1 225.1274 -2.73
226.1354 C16H18O+ 1 226.1352 0.59
227.1427 C16H19O+ 1 227.143 -1.55
229.1578 C16H21O+ 1 229.1587 -3.85
231.1166 C18H15+ 1 231.1168 -0.88
240.151 C17H20O+ 1 240.1509 0.5
241.1582 C17H21O+ 1 241.1587 -2.21
242.1661 C17H22O+ 1 242.1665 -1.57
243.1375 C16H19O2+ 1 243.138 -2.02
251.1427 C18H19O+ 1 251.143 -1.37
255.1742 C18H23O+ 1 255.1743 -0.55
256.1819 C18H24O+ 1 256.1822 -1.2
257.1525 C17H21O2+ 1 257.1536 -4.19
258.1607 C17H22O2+ 1 258.1614 -2.81
269.1531 C18H21O2+ 1 269.1536 -1.81
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
67.0539 52266.6 141
69.0332 17104.6 46
69.0696 34892.7 94
71.0488 9956.7 27
77.0383 18081.6 49
79.054 115278.6 312
81.0333 7718.9 20
81.0697 118298.7 320
83.0489 101666.7 275
91.054 134160 363
93.0697 271052.4 735
95.0489 23587 63
95.0853 73485.7 199
97.0646 171167.7 464
103.054 11190.7 30
105.0696 339020.2 919
107.0489 43806 118
107.0853 208841.5 566
109.0645 42052.4 114
109.1012 7927.1 21
111.0803 4866.5 13
115.0541 17874.4 48
116.0616 7474.6 20
117.0696 92064.7 249
119.0853 172229.8 467
121.0645 324332.7 879
121.1009 70018.6 189
123.0801 59448.9 161
128.0617 26610.8 72
129.0696 48909.1 132
130.0774 34842.9 94
131.0852 92347.8 250
132.0568 4265.5 11
133.0645 27430.5 74
133.1009 50887.2 137
135.0801 42677.9 115
135.1165 30849.2 83
137.0958 5016.8 13
139.0749 5155.4 13
141.0696 24171.9 65
142.0774 25711 69
143.0852 89440 242
144.0569 5254.4 14
144.0928 9634.9 26
145.0645 20656.3 56
145.1009 179438.6 486
146.0721 12187.2 33
147.0801 66861.3 181
147.1165 10027.1 27
148.0879 149125.2 404
153.0694 12731.5 34
154.0772 9465.3 25
155.0851 44466.8 120
156.0928 16370 44
157.0644 8866.9 24
157.1008 49630.7 134
158.0722 7074.3 19
159.0801 37410.3 101
159.1166 23082.2 62
161.0958 52280.2 141
163.1114 368386.2 999
165.0696 14071.8 38
167.0853 20032.5 54
168.0929 13257.9 35
169.0646 4309.4 11
169.1008 42447.8 115
170.1087 7524.8 20
171.0801 18150.2 49
171.1165 25986.5 70
173.0956 24978.4 67
174.1035 29603.2 80
175.1113 9908 26
179.0852 14638.8 39
180.0929 9573.1 25
181.1007 29926.9 81
182.1088 12492.3 33
183.0799 10131 27
183.1164 34541 93
184.0879 4367.6 11
185.0959 14646.1 39
185.132 20795.8 56
187.1113 12756.3 34
189.1271 15159.5 41
191.0853 7717.3 20
192.093 9196.4 24
193.1009 17248.4 46
194.1087 5082.9 13
195.0806 5606.6 15
195.1165 25066.3 67
196.1247 5430.5 14
197.0961 6962.7 18
197.1321 15208.1 41
199.1111 18502.5 50
199.1477 12495.8 33
201.1273 6656.2 18
205.1002 8235 22
206.1089 9601.2 26
207.1167 16234.2 44
209.0956 9074.9 24
209.1322 10748.6 29
211.1114 12653.5 34
213.1272 10211.6 27
217.1005 4295.9 11
221.133 7214.2 19
223.1112 7286.3 19
223.148 8956.7 24
224.119 4056.9 11
225.1268 24205.4 65
226.1354 11433.9 31
227.1427 20290.8 55
229.1578 3396.3 9
231.1166 3996.1 10
240.151 8871.1 24
241.1582 31054.7 84
242.1661 9164.9 24
243.1375 58947 159
251.1427 6645.1 18
255.1742 4829.6 13
256.1819 4450.5 12
257.1525 3912.5 10
258.1607 43447 117
269.1531 20376.5 55
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