ACCESSION: MSBNK-UFZ-UF415404
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 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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: splash10-03xu-0595000000-4f8d30df506ea649fc04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0697 C8H9+ 1 105.0699 -2.08
107.0854 C8H11+ 1 107.0855 -0.89
115.0541 C9H7+ 1 115.0542 -1.23
117.0699 C9H9+ 1 117.0699 -0.21
119.0853 C9H11+ 1 119.0855 -1.54
121.0645 C8H9O+ 1 121.0648 -2.13
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 -0.41
128.0621 C10H8+ 1 128.0621 0.53
129.0697 C10H9+ 1 129.0699 -1.27
130.0773 C10H10+ 1 130.0777 -2.8
131.0853 C10H11+ 1 131.0855 -1.99
133.0647 C9H9O+ 1 133.0648 -0.8
133.1007 C10H13+ 1 133.1012 -3.38
135.0802 C9H11O+ 1 135.0804 -1.74
135.1166 C10H15+ 1 135.1168 -1.47
137.0956 C9H13O+ 1 137.0961 -3.57
139.0751 C8H11O2+ 1 139.0754 -1.55
141.0692 C11H9+ 1 141.0699 -4.98
143.0854 C11H11+ 1 143.0855 -0.82
145.0647 C10H9O+ 1 145.0648 -0.5
145.101 C11H13+ 1 145.1012 -1.3
147.0802 C10H11O+ 1 147.0804 -1.7
147.1164 C11H15+ 1 147.1168 -2.59
148.0883 C10H12O+ 1 148.0883 0.13
149.0958 C10H13O+ 1 149.0961 -1.85
151.0752 C9H11O2+ 1 151.0754 -1.34
153.0908 C9H13O2+ 1 153.091 -1.51
155.0853 C12H11+ 1 155.0855 -1.21
157.0647 C11H9O+ 1 157.0648 -0.44
157.101 C12H13+ 1 157.1012 -0.99
159.0801 C11H11O+ 1 159.0804 -1.86
159.1171 C12H15+ 1 159.1168 1.73
161.0593 C10H9O2+ 1 161.0597 -2.51
161.0958 C11H13O+ 1 161.0961 -1.62
163.1115 C11H15O+ 1 163.1117 -1.48
165.091 C10H13O2+ 1 165.091 0.02
165.127 C11H17O+ 1 165.1274 -2.26
167.0859 C13H11+ 1 167.0855 2.4
169.101 C13H13+ 1 169.1012 -1.29
171.0802 C12H11O+ 1 171.0804 -1.37
171.1166 C13H15+ 1 171.1168 -1.42
173.0958 C12H13O+ 1 173.0961 -1.58
175.1114 C12H15O+ 1 175.1117 -1.88
177.0906 C11H13O2+ 1 177.091 -2.13
179.1064 C11H15O2+ 1 179.1067 -1.22
181.0854 C10H13O3+ 1 181.0859 -2.82
181.1009 C14H13+ 1 181.1012 -1.46
183.0805 C13H11O+ 1 183.0804 0.05
183.1166 C14H15+ 1 183.1168 -1.25
185.0959 C13H13O+ 1 185.0961 -0.99
185.1323 C14H17+ 1 185.1325 -1.04
187.075 C12H11O2+ 1 187.0754 -1.72
187.1114 C13H15O+ 1 187.1117 -2.01
189.0908 C12H13O2+ 1 189.091 -1.2
189.127 C13H17O+ 1 189.1274 -2.13
191.1064 C12H15O2+ 1 191.1067 -1.25
193.1009 C15H13+ 1 193.1012 -1.47
195.0799 C14H11O+ 1 195.0804 -3.02
195.1165 C15H15+ 1 195.1168 -1.42
197.0961 C14H13O+ 1 197.0961 -0.01
197.132 C15H17+ 1 197.1325 -2.22
199.1115 C14H15O+ 1 199.1117 -1.28
199.1474 C15H19+ 1 199.1481 -3.78
201.0905 C13H13O2+ 1 201.091 -2.63
201.1271 C14H17O+ 1 201.1274 -1.46
203.106 C13H15O2+ 1 203.1067 -3.16
205.1014 C16H13+ 1 205.1012 1.29
205.1219 C13H17O2+ 1 205.1223 -2.04
207.1017 C12H15O3+ 1 207.1016 0.64
207.1167 C16H15+ 1 207.1168 -0.67
209.0959 C15H13O+ 1 209.0961 -1.02
209.1174 C12H17O3+ 1 209.1172 0.75
209.1321 C16H17+ 1 209.1325 -1.57
211.1114 C15H15O+ 1 211.1117 -1.84
211.1479 C16H19+ 1 211.1481 -1.23
213.0908 C14H13O2+ 1 213.091 -0.74
213.127 C15H17O+ 1 213.1274 -1.64
215.1057 C14H15O2+ 1 215.1067 -4.24
215.1425 C15H19O+ 1 215.143 -2.29
217.1219 C14H17O2+ 1 217.1223 -1.77
219.1168 C17H15+ 1 219.1168 0.08
221.0952 C16H13O+ 1 221.0961 -4.05
221.132 C17H17+ 1 221.1325 -2.23
223.1114 C16H15O+ 1 223.1117 -1.38
223.1479 C17H19+ 1 223.1481 -1.08
225.1271 C16H17O+ 1 225.1274 -1.26
225.1632 C17H21+ 1 225.1638 -2.52
227.1066 C15H15O2+ 1 227.1067 -0.03
227.1429 C16H19O+ 1 227.143 -0.81
229.122 C15H17O2+ 1 229.1223 -1.53
229.159 C16H21O+ 1 229.1587 1.29
231.1378 C15H19O2+ 1 231.138 -0.83
233.1321 C18H17+ 1 233.1325 -1.46
235.112 C17H15O+ 1 235.1117 1.03
235.1479 C18H19+ 1 235.1481 -0.82
237.1272 C17H17O+ 1 237.1274 -0.8
237.1635 C18H21+ 1 237.1638 -1.35
239.1062 C16H15O2+ 1 239.1067 -1.74
239.1427 C17H19O+ 1 239.143 -1.46
239.1791 C18H23+ 1 239.1794 -1.56
241.122 C16H17O2+ 1 241.1223 -1.3
241.1585 C17H21O+ 1 241.1587 -0.83
243.1376 C16H19O2+ 1 243.138 -1.37
243.1736 C17H23O+ 1 243.1743 -3.03
245.1324 C19H17+ 1 245.1325 -0.51
247.1111 C18H15O+ 1 247.1117 -2.52
247.1478 C19H19+ 1 247.1481 -1.51
249.1271 C18H17O+ 1 249.1274 -1.17
249.1635 C19H21+ 1 249.1638 -1.08
251.1071 C17H15O2+ 1 251.1067 1.78
251.1426 C18H19O+ 1 251.143 -1.9
251.1795 C19H23+ 1 251.1794 0.37
253.1232 C17H17O2+ 1 253.1223 3.57
253.1583 C18H21O+ 1 253.1587 -1.59
255.1377 C17H19O2+ 1 255.138 -1.02
255.1739 C18H23O+ 1 255.1743 -1.65
257.1533 C17H21O2+ 1 257.1536 -1.02
257.1897 C18H25O+ 1 257.19 -1.29
259.1484 C20H19+ 1 259.1481 1.14
261.1271 C19H17O+ 1 261.1274 -1.18
261.1483 C16H21O3+ 1 261.1485 -0.99
261.1636 C20H21+ 1 261.1638 -0.63
263.1428 C19H19O+ 1 263.143 -0.83
264.1513 C19H20O+ 1 264.1509 1.77
265.1583 C19H21O+ 1 265.1587 -1.53
267.1375 C18H19O2+ 1 267.138 -1.61
267.1739 C19H23O+ 1 267.1743 -1.52
269.1538 C18H21O2+ 1 269.1536 0.78
269.1897 C19H25O+ 1 269.19 -1.07
271.1475 C21H19+ 1 271.1481 -2.23
271.1696 C18H23O2+ 1 271.1693 1.44
277.1583 C20H21O+ 1 277.1587 -1.41
279.1385 C19H19O2+ 1 279.138 1.79
279.1741 C20H23O+ 1 279.1743 -0.97
281.1533 C19H21O2+ 1 281.1536 -1.05
281.1887 C20H25O+ 1 281.19 -4.77
283.1689 C19H23O2+ 1 283.1693 -1.27
284.1768 C19H24O2+ 1 284.1771 -0.89
285.1484 C18H21O3+ 1 285.1485 -0.49
285.1846 C19H25O2+ 1 285.1849 -0.95
289.1585 C21H21O+ 1 289.1587 -0.68
295.1691 C20H23O2+ 1 295.1693 -0.67
297.1846 C20H25O2+ 1 297.1849 -0.98
299.1638 C19H23O3+ 1 299.1642 -1.26
300.1717 C19H24O3+ 1 300.172 -1.01
301.1794 C19H25O3+ 1 301.1798 -1.26
303.159 C18H23O4+ 1 303.1591 -0.23
307.1688 C21H23O2+ 1 307.1693 -1.39
313.1795 C20H25O3+ 1 313.1798 -1.16
315.1952 C20H27O3+ 1 315.1955 -0.87
317.1744 C19H25O4+ 1 317.1747 -1.03
325.1794 C21H25O3+ 1 325.1798 -1.14
331.1896 C20H27O4+ 1 331.1904 -2.39
343.1898 C21H27O4+ 1 343.1904 -1.61
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
105.0697 108343.2 38
107.0854 42790.7 15
115.0541 28060.3 10
117.0699 48669 17
119.0853 73228.3 26
121.0645 333653.5 119
121.1012 38188.4 13
123.0804 44641.8 16
128.0621 15605.2 5
129.0697 35171.6 12
130.0773 12151.7 4
131.0853 70300.6 25
133.0647 51469 18
133.1007 34337.4 12
135.0802 172807.4 61
135.1166 50646.9 18
137.0956 27552.3 9
139.0751 36813.7 13
141.0692 11882.8 4
143.0854 75098.6 26
145.0647 34722.4 12
145.101 261586.8 93
147.0802 270371.5 96
147.1164 34478 12
148.0883 13748.2 4
149.0958 59523.8 21
151.0752 58009.4 20
153.0908 47498 17
155.0853 52529.9 18
157.0647 25799.6 9
157.101 69481.9 24
159.0801 83505.4 29
159.1171 36497.2 13
161.0593 20403 7
161.0958 157369.9 56
163.1115 2786208.8 999
165.091 35186.5 12
165.127 36307.6 13
167.0859 15735.9 5
169.101 74052.1 26
171.0802 135112.9 48
171.1166 241154.7 86
173.0958 193844.1 69
175.1114 72490.5 25
177.0906 99298.5 35
179.1064 41102 14
181.0854 31669.4 11
181.1009 106219.2 38
183.0805 18880.5 6
183.1166 88355.1 31
185.0959 90099 32
185.1323 31795.1 11
187.075 37758.7 13
187.1114 100275.1 35
189.0908 120408.5 43
189.127 42744.5 15
191.1064 114124 40
193.1009 38097.2 13
195.0799 12449.6 4
195.1165 109493.3 39
197.0961 53519.4 19
197.132 79429.5 28
199.1115 180624.4 64
199.1474 15606.4 5
201.0905 31172.4 11
201.1271 55234.2 19
203.106 36343.2 13
205.1014 22251.4 7
205.1219 31286.6 11
207.1017 42330.5 15
207.1167 104447.5 37
209.0959 46040.7 16
209.1174 21996 7
209.1321 81706.2 29
211.1114 122011.3 43
211.1479 61010.6 21
213.0908 21011.1 7
213.127 106632.7 38
215.1057 36058.5 12
215.1425 45680.7 16
217.1219 80335.7 28
219.1168 53322.2 19
221.0952 15116.4 5
221.132 145999.9 52
223.1114 143511.1 51
223.1479 132644.6 47
225.1271 177809.3 63
225.1632 62160.6 22
227.1066 29951.2 10
227.1429 89078.1 31
229.122 79249 28
229.159 14853.5 5
231.1378 18907.2 6
233.1321 46048.1 16
235.112 21070.7 7
235.1479 111598.5 40
237.1272 162234.6 58
237.1635 141036.1 50
239.1062 26284.4 9
239.1427 322928.7 115
239.1791 52019.5 18
241.122 244113.9 87
241.1585 148427.1 53
243.1376 98177.3 35
243.1736 57019.6 20
245.1324 37033 13
247.1111 22010.8 7
247.1478 228753 82
249.1271 126694.4 45
249.1635 122790.9 44
251.1071 25416.8 9
251.1426 95547.1 34
251.1795 55832.1 20
253.1232 25139.5 9
253.1583 106058 38
255.1377 131277 47
255.1739 144365.5 51
257.1533 226344.1 81
257.1897 71216.7 25
259.1484 13345.9 4
261.1271 30538.5 10
261.1483 75803.1 27
261.1636 111980.9 40
263.1428 136269.6 48
264.1513 20707.6 7
265.1583 1100766.8 394
267.1375 224254.7 80
267.1739 866162 310
269.1538 43852.5 15
269.1897 59376.4 21
271.1475 27011.9 9
271.1696 47143.3 16
277.1583 148164.9 53
279.1385 44083.8 15
279.1741 552929.2 198
281.1533 96914.9 34
281.1887 17046.3 6
283.1689 1124051.5 403
284.1768 58515.7 20
285.1484 146324.5 52
285.1846 644513.6 231
289.1585 327213.7 117
295.1691 575394.9 206
297.1846 492017.7 176
299.1638 962185.5 344
300.1717 61612.5 22
301.1794 935921.1 335
303.159 75761.2 27
307.1688 1140238.2 408
313.1795 921106.9 330
315.1952 222429.1 79
317.1744 76545.4 27
325.1794 1536569.5 550
331.1896 56685.7 20
343.1898 2648954.8 949
//
