ACCESSION: MSBNK-UFZ-UF423101
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 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: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4231
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 55 (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: splash10-03di-1920000000-5811b59a6f57222762d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.27
79.0541 C6H7+ 1 79.0542 -1.55
81.0335 C5H5O+ 1 81.0335 -0.49
81.0698 C6H9+ 1 81.0699 -1.45
83.049 C5H7O+ 1 83.0491 -1.8
91.0541 C7H7+ 1 91.0542 -1.3
93.0697 C7H9+ 1 93.0699 -1.5
95.0491 C6H7O+ 1 95.0491 -0.71
95.0854 C7H11+ 1 95.0855 -1.2
97.0646 C6H9O+ 1 97.0648 -1.59
105.0697 C8H9+ 1 105.0699 -1.65
107.0491 C7H7O+ 1 107.0491 -0.74
107.0853 C8H11+ 1 107.0855 -1.67
109.0646 C7H9O+ 1 109.0648 -1.76
109.1009 C8H13+ 1 109.1012 -2.47
111.0442 C6H7O2+ 1 111.0441 1.18
115.0541 C9H7+ 1 115.0542 -0.7
117.0697 C9H9+ 1 117.0699 -1.19
119.0854 C9H11+ 1 119.0855 -1.09
121.0646 C8H9O+ 1 121.0648 -1.31
121.101 C9H13+ 1 121.1012 -1.19
123.0803 C8H11O+ 1 123.0804 -1.34
128.0621 C10H8+ 1 128.0621 0.65
129.0698 C10H9+ 1 129.0699 -0.68
130.0773 C10H10+ 1 130.0777 -3.39
131.0853 C10H11+ 1 131.0855 -1.41
133.0647 C9H9O+ 1 133.0648 -0.45
133.101 C10H13+ 1 133.1012 -1.09
135.0803 C9H11O+ 1 135.0804 -1.07
135.1167 C10H15+ 1 135.1168 -0.9
137.096 C9H13O+ 1 137.0961 -1.01
139.0753 C8H11O2+ 1 139.0754 -0.67
141.0696 C11H9+ 1 141.0699 -2.06
142.0773 C11H10+ 1 142.0777 -2.83
143.0854 C11H11+ 1 143.0855 -0.71
145.0646 C10H9O+ 1 145.0648 -1.34
145.101 C11H13+ 1 145.1012 -1.19
147.0803 C10H11O+ 1 147.0804 -1.08
147.1166 C11H15+ 1 147.1168 -1.45
148.0877 C10H12O+ 1 148.0883 -3.89
149.0959 C10H13O+ 1 149.0961 -1.44
151.075 C9H11O2+ 1 151.0754 -2.35
153.0909 C9H13O2+ 1 153.091 -0.81
155.0854 C12H11+ 1 155.0855 -0.62
157.0646 C11H9O+ 1 157.0648 -1.32
157.101 C12H13+ 1 157.1012 -1.28
159.0803 C11H11O+ 1 159.0804 -0.61
159.1167 C12H15+ 1 159.1168 -0.86
161.0596 C10H9O2+ 1 161.0597 -0.81
161.096 C11H13O+ 1 161.0961 -0.58
163.1116 C11H15O+ 1 163.1117 -0.92
164.1149 C6H16N2O3+ 1 164.1155 -4.04
165.0911 C10H13O2+ 1 165.091 0.57
167.0853 C13H11+ 1 167.0855 -1.25
169.101 C13H13+ 1 169.1012 -0.75
171.0803 C12H11O+ 1 171.0804 -0.92
171.1167 C13H15+ 1 171.1168 -0.88
173.0959 C12H13O+ 1 173.0961 -0.88
173.1323 C13H17+ 1 173.1325 -0.75
175.1116 C12H15O+ 1 175.1117 -0.84
177.0909 C11H13O2+ 1 177.091 -0.49
179.0848 C14H11+ 1 179.0855 -3.89
179.1066 C11H15O2+ 1 179.1067 -0.37
180.0933 C14H12+ 1 180.0934 -0.51
181.1009 C14H13+ 1 181.1012 -1.46
183.0803 C13H11O+ 1 183.0804 -0.95
183.1167 C14H15+ 1 183.1168 -0.66
184.088 C13H12O+ 1 184.0883 -1.55
185.0959 C13H13O+ 1 185.0961 -1.24
185.1323 C14H17+ 1 185.1325 -0.87
187.0755 C12H11O2+ 1 187.0754 0.64
187.1115 C13H15O+ 1 187.1117 -1.04
189.0909 C12H13O2+ 1 189.091 -0.31
189.1273 C13H17O+ 1 189.1274 -0.6
191.1064 C12H15O2+ 1 191.1067 -1.17
192.0934 C15H12+ 1 192.0934 0.38
193.101 C15H13+ 1 193.1012 -0.75
194.1096 C15H14+ 1 194.109 3.23
195.0809 C14H11O+ 1 195.0804 2.3
195.1167 C15H15+ 1 195.1168 -0.8
197.0962 C14H13O+ 1 197.0961 0.45
197.1324 C15H17+ 1 197.1325 -0.6
199.1116 C14H15O+ 1 199.1117 -0.82
199.148 C15H19+ 1 199.1481 -0.86
201.0904 C13H13O2+ 1 201.091 -3.09
201.1274 C14H17O+ 1 201.1274 -0.02
203.1064 C13H15O2+ 1 203.1067 -1.28
205.1009 C16H13+ 1 205.1012 -1.39
205.1223 C13H17O2+ 1 205.1223 -0.11
206.109 C16H14+ 1 206.109 0.01
207.1169 C16H15+ 1 207.1168 0.29
208.1256 C16H16+ 1 208.1247 4.52
209.0965 C15H13O+ 1 209.0961 1.9
209.1323 C16H17+ 1 209.1325 -0.69
210.1035 C15H14O+ 1 210.1039 -2.12
211.1116 C15H15O+ 1 211.1117 -0.9
211.1479 C16H19+ 1 211.1481 -1.3
213.1275 C15H17O+ 1 213.1274 0.51
215.1073 C14H15O2+ 1 215.1067 2.92
215.1427 C15H19O+ 1 215.143 -1.51
217.1219 C14H17O2+ 1 217.1223 -1.98
219.1171 C17H15+ 1 219.1168 1.47
221.1324 C17H17+ 1 221.1325 -0.57
223.1117 C16H15O+ 1 223.1117 -0.35
223.148 C17H19+ 1 223.1481 -0.39
225.1272 C16H17O+ 1 225.1274 -0.92
225.164 C17H21+ 1 225.1638 0.87
227.1062 C15H15O2+ 1 227.1067 -2.12
227.1429 C16H19O+ 1 227.143 -0.41
229.1223 C15H17O2+ 1 229.1223 0
229.1582 C16H21O+ 1 229.1587 -2.1
231.1383 C15H19O2+ 1 231.138 1.48
232.1245 C18H16+ 1 232.1247 -0.66
233.133 C18H17+ 1 233.1325 2.21
235.1117 C17H15O+ 1 235.1117 -0.2
235.1482 C18H19+ 1 235.1481 0.41
237.1274 C17H17O+ 1 237.1274 -0.16
237.1639 C18H21+ 1 237.1638 0.51
239.1429 C17H19O+ 1 239.143 -0.63
239.1797 C18H23+ 1 239.1794 1.06
241.1221 C16H17O2+ 1 241.1223 -0.73
241.1586 C17H21O+ 1 241.1587 -0.32
242.1677 C17H22O+ 1 242.1665 4.77
243.138 C16H19O2+ 1 243.138 0.2
247.148 C19H19+ 1 247.1481 -0.52
249.1271 C18H17O+ 1 249.1274 -1.29
249.1636 C19H21+ 1 249.1638 -0.71
251.1431 C18H19O+ 1 251.143 0.29
253.1587 C18H21O+ 1 253.1587 -0.15
255.1382 C17H19O2+ 1 255.138 0.9
255.1742 C18H23O+ 1 255.1743 -0.51
257.1536 C17H21O2+ 1 257.1536 -0.07
258.1613 C17H22O2+ 1 258.1614 -0.37
261.1633 C20H21+ 1 261.1638 -1.8
263.1423 C19H19O+ 1 263.143 -2.69
264.1513 C19H20O+ 1 264.1509 1.77
265.1586 C19H21O+ 1 265.1587 -0.38
267.1377 C18H19O2+ 1 267.138 -0.81
267.1747 C19H23O+ 1 267.1743 1.22
269.1536 C18H21O2+ 1 269.1536 0.1
269.189 C19H25O+ 1 269.19 -3.79
271.1684 C18H23O2+ 1 271.1693 -3.06
279.1742 C20H23O+ 1 279.1743 -0.64
281.1535 C19H21O2+ 1 281.1536 -0.29
283.1694 C19H23O2+ 1 283.1693 0.46
284.1771 C19H24O2+ 1 284.1771 0.18
285.1481 C18H21O3+ 1 285.1485 -1.35
295.1702 C20H23O2+ 1 295.1693 3.16
297.1852 C20H25O2+ 1 297.1849 0.87
299.1636 C19H23O3+ 1 299.1642 -1.87
300.172 C19H24O3+ 1 300.172 0.11
301.1801 C19H25O3+ 1 301.1798 0.87
307.1699 C21H23O2+ 1 307.1693 2.18
313.1799 C20H25O3+ 1 313.1798 0.1
325.1798 C21H25O3+ 1 325.1798 -0.2
343.1907 C21H27O4+ 1 343.1904 0.88
361.2005 C21H29O5+ 1 361.201 -1.26
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
77.0384 12018.7 10
79.0541 57323.6 47
81.0335 5972 4
81.0698 77978.5 65
83.049 49356.2 41
91.0541 52469.9 43
93.0697 197883.1 165
95.0491 15159.4 12
95.0854 61455.7 51
97.0646 133479.7 111
105.0697 225927.6 189
107.0491 22944.5 19
107.0853 186663.6 156
109.0646 32450.2 27
109.1009 10719.1 8
111.0442 3913.5 3
115.0541 3924.8 3
117.0697 38396.7 32
119.0854 134192 112
121.0646 363169.3 303
121.101 86886 72
123.0803 77116.8 64
128.0621 3351.2 2
129.0698 23838.3 19
130.0773 6283.2 5
131.0853 74637.8 62
133.0647 29596.6 24
133.101 70841.7 59
135.0803 109197.5 91
135.1167 96321.1 80
137.096 15565.1 13
139.0753 29461.1 24
141.0696 9413.9 7
142.0773 5430.5 4
143.0854 75326.3 63
145.0646 19780.2 16
145.101 252374.6 211
147.0803 104099 87
147.1166 26544.6 22
148.0877 26153.2 21
149.0959 44403.8 37
151.075 8654.4 7
153.0909 4451 3
155.0854 33004.9 27
157.0646 8840.2 7
157.101 60948.6 51
159.0803 59237.5 49
159.1167 46187.4 38
161.0596 6125.7 5
161.096 100453.4 84
163.1116 1193742.9 999
164.1149 149403.2 125
165.0911 8364.9 7
167.0853 9592.9 8
169.101 41925.6 35
171.0803 29878.4 25
171.1167 50076.4 41
173.0959 60979 51
173.1323 15978.9 13
175.1116 44995.5 37
177.0909 11984 10
179.0848 6209.2 5
179.1066 10158.1 8
180.0933 4069.5 3
181.1009 30557.4 25
183.0803 7993.3 6
183.1167 63741.7 53
184.088 4702.6 3
185.0959 33254.9 27
185.1323 30537.1 25
187.0755 5550.1 4
187.1115 40410 33
189.0909 26586.2 22
189.1273 46370.5 38
191.1064 6691.3 5
192.0934 3916.1 3
193.101 15739.1 13
194.1096 5008 4
195.0809 2771.4 2
195.1167 45031.8 37
197.0962 18281.2 15
197.1324 47478.5 39
199.1116 37857.1 31
199.148 17024.6 14
201.0904 6358.2 5
201.1274 23183.8 19
203.1064 9946.4 8
205.1009 4902.7 4
205.1223 3760.5 3
206.109 7032.2 5
207.1169 26114.6 21
208.1256 3849.5 3
209.0965 9559.4 7
209.1323 35387 29
210.1035 5023.5 4
211.1116 22532.8 18
211.1479 22338.4 18
213.1275 31323.1 26
215.1073 5866.7 4
215.1427 13778.9 11
217.1219 7607 6
219.1171 8807 7
221.1324 29832.4 24
223.1117 27538.4 23
223.148 27203.7 22
225.1272 36610.4 30
225.164 18414.5 15
227.1062 4052.2 3
227.1429 26238.4 21
229.1223 8824.7 7
229.1582 5016.9 4
231.1383 4066.1 3
232.1245 5280.7 4
233.133 4081.8 3
235.1117 4585.9 3
235.1482 10129.6 8
237.1274 17949.4 15
237.1639 16085.8 13
239.1429 54923.5 45
239.1797 9265.8 7
241.1221 13396.6 11
241.1586 88636.8 74
242.1677 32219.2 26
243.138 19310.2 16
247.148 9177.8 7
249.1271 8048.4 6
249.1636 9721 8
251.1431 14121.6 11
253.1587 20842.6 17
255.1382 13500 11
255.1742 31298.6 26
257.1536 17431.3 14
258.1613 132114.6 110
261.1633 5024.2 4
263.1423 5780.3 4
264.1513 3332.7 2
265.1586 34662.6 29
267.1377 6448.7 5
267.1747 34278.8 28
269.1536 41682.8 34
269.189 5144.5 4
271.1684 8057.1 6
279.1742 9480.7 7
281.1535 8471.1 7
283.1694 30160.4 25
284.1771 74084.2 61
285.1481 8710.3 7
295.1702 9806 8
297.1852 8696.1 7
299.1636 38148.9 31
300.172 9898.3 8
301.1801 19080.8 15
307.1699 7141.8 5
313.1799 8269.9 6
325.1798 8693.8 7
343.1907 5819.2 4
361.2005 9474.7 7
//
