ACCESSION: MSBNK-UFZ-UF415403
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 35; 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 35 (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: splash10-03dl-0596000000-e0abadaf09054d046b08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0697 C8H9+ 1 105.0699 -1.79
107.0853 C8H11+ 1 107.0855 -2.24
115.0539 C9H7+ 1 115.0542 -3.09
117.0696 C9H9+ 1 117.0699 -2.1
119.0854 C9H11+ 1 119.0855 -0.77
121.0646 C8H9O+ 1 121.0648 -1.56
121.1009 C9H13+ 1 121.1012 -2.39
123.0801 C8H11O+ 1 123.0804 -2.89
128.0622 C10H8+ 1 128.0621 0.89
129.0697 C10H9+ 1 129.0699 -1.03
130.0779 C10H10+ 1 130.0777 1.54
131.0853 C10H11+ 1 131.0855 -1.99
133.0646 C9H9O+ 1 133.0648 -1.14
133.101 C10H13+ 1 133.1012 -1.32
135.0803 C9H11O+ 1 135.0804 -0.95
135.1166 C10H15+ 1 135.1168 -1.81
137.0963 C9H13O+ 1 137.0961 1.44
139.075 C8H11O2+ 1 139.0754 -2.32
141.0702 C11H9+ 1 141.0699 2.05
143.0853 C11H11+ 1 143.0855 -1.89
145.0646 C10H9O+ 1 145.0648 -1.13
145.1009 C11H13+ 1 145.1012 -1.62
147.0802 C10H11O+ 1 147.0804 -1.39
147.1166 C11H15+ 1 147.1168 -1.56
148.0879 C10H12O+ 1 148.0883 -2.24
149.0963 C10H13O+ 1 149.0961 1.22
151.0752 C9H11O2+ 1 151.0754 -1.04
153.0908 C9H13O2+ 1 153.091 -1.11
155.085 C12H11+ 1 155.0855 -3.18
157.1011 C12H13+ 1 157.1012 -0.6
159.0802 C11H11O+ 1 159.0804 -1.47
159.1169 C12H15+ 1 159.1168 0.29
161.0959 C11H13O+ 1 161.0961 -1.05
163.1115 C11H15O+ 1 163.1117 -1.2
165.0911 C10H13O2+ 1 165.091 0.57
165.1273 C11H17O+ 1 165.1274 -0.59
169.1008 C13H13+ 1 169.1012 -2.01
171.0803 C12H11O+ 1 171.0804 -0.65
171.1166 C13H15+ 1 171.1168 -1.42
173.0958 C12H13O+ 1 173.0961 -1.41
175.1115 C12H15O+ 1 175.1117 -1.19
177.0908 C11H13O2+ 1 177.091 -1.35
179.0857 C14H11+ 1 179.0855 0.71
179.1064 C11H15O2+ 1 179.1067 -1.4
181.0861 C10H13O3+ 1 181.0859 0.72
181.1011 C14H13+ 1 181.1012 -0.62
183.0799 C13H11O+ 1 183.0804 -2.87
183.1164 C14H15+ 1 183.1168 -2.25
185.096 C13H13O+ 1 185.0961 -0.74
185.1325 C14H17+ 1 185.1325 -0.13
187.0753 C12H11O2+ 1 187.0754 -0.42
187.1114 C13H15O+ 1 187.1117 -1.69
189.0907 C12H13O2+ 1 189.091 -1.52
189.1273 C13H17O+ 1 189.1274 -0.36
191.1063 C12H15O2+ 1 191.1067 -1.73
195.1167 C15H15+ 1 195.1168 -0.48
197.096 C14H13O+ 1 197.0961 -0.32
197.1323 C15H17+ 1 197.1325 -0.68
199.1115 C14H15O+ 1 199.1117 -1.2
201.0912 C13H13O2+ 1 201.091 0.78
201.1271 C14H17O+ 1 201.1274 -1.38
203.1068 C13H15O2+ 1 203.1067 0.89
205.1015 C16H13+ 1 205.1012 1.43
205.1222 C13H17O2+ 1 205.1223 -0.7
207.101 C12H15O3+ 1 207.1016 -2.82
207.1167 C16H15+ 1 207.1168 -0.38
209.0959 C15H13O+ 1 209.0961 -0.73
209.1168 C12H17O3+ 1 209.1172 -2.02
209.132 C16H17+ 1 209.1325 -2.52
211.1115 C15H15O+ 1 211.1117 -1.04
211.1479 C16H19+ 1 211.1481 -1.3
213.0907 C14H13O2+ 1 213.091 -1.24
213.1272 C15H17O+ 1 213.1274 -0.99
215.1062 C14H15O2+ 1 215.1067 -2.11
215.1428 C15H19O+ 1 215.143 -1.23
217.1221 C14H17O2+ 1 217.1223 -0.79
219.1161 C17H15+ 1 219.1168 -3.41
221.0954 C16H13O+ 1 221.0961 -3.29
221.1323 C17H17+ 1 221.1325 -0.99
223.1116 C16H15O+ 1 223.1117 -0.42
223.148 C17H19+ 1 223.1481 -0.53
225.1271 C16H17O+ 1 225.1274 -1.46
225.1634 C17H21+ 1 225.1638 -1.57
227.1072 C15H15O2+ 1 227.1067 2.38
227.1427 C16H19O+ 1 227.143 -1.62
229.1219 C15H17O2+ 1 229.1223 -1.67
231.1381 C15H19O2+ 1 231.138 0.49
232.1241 C18H16+ 1 232.1247 -2.3
233.1324 C18H17+ 1 233.1325 -0.54
235.1118 C17H15O+ 1 235.1117 0.38
235.1479 C18H19+ 1 235.1481 -1.15
237.127 C17H17O+ 1 237.1274 -1.45
237.1637 C18H21+ 1 237.1638 -0.52
239.1061 C16H15O2+ 1 239.1067 -2.18
239.1428 C17H19O+ 1 239.143 -1.2
239.1793 C18H23+ 1 239.1794 -0.66
241.1221 C16H17O2+ 1 241.1223 -0.92
241.1585 C17H21O+ 1 241.1587 -0.95
243.1379 C16H19O2+ 1 243.138 -0.3
243.1741 C17H23O+ 1 243.1743 -0.96
245.1323 C19H17+ 1 245.1325 -0.7
247.112 C18H15O+ 1 247.1117 0.87
247.148 C19H19+ 1 247.1481 -0.34
249.1273 C18H17O+ 1 249.1274 -0.25
249.1636 C19H21+ 1 249.1638 -0.77
251.1071 C17H15O2+ 1 251.1067 1.6
251.1429 C18H19O+ 1 251.143 -0.5
251.1791 C19H23+ 1 251.1794 -1.45
253.1228 C17H17O2+ 1 253.1223 1.94
253.1586 C18H21O+ 1 253.1587 -0.39
255.1377 C17H19O2+ 1 255.138 -0.9
255.1742 C18H23O+ 1 255.1743 -0.63
257.1534 C17H21O2+ 1 257.1536 -0.66
257.1901 C18H25O+ 1 257.19 0.61
259.1478 C20H19+ 1 259.1481 -1.33
261.1276 C19H17O+ 1 261.1274 0.81
261.1482 C16H21O3+ 1 261.1485 -1.11
261.1636 C20H21+ 1 261.1638 -0.63
263.1429 C19H19O+ 1 263.143 -0.37
265.1583 C19H21O+ 1 265.1587 -1.41
267.1377 C18H19O2+ 1 267.138 -1.03
267.1739 C19H23O+ 1 267.1743 -1.52
269.1532 C18H21O2+ 1 269.1536 -1.6
269.1894 C19H25O+ 1 269.19 -2.09
271.1486 C21H19+ 1 271.1481 1.82
271.1689 C18H23O2+ 1 271.1693 -1.15
277.1586 C20H21O+ 1 277.1587 -0.31
279.1377 C19H19O2+ 1 279.138 -1.05
279.1741 C20H23O+ 1 279.1743 -0.75
281.1535 C19H21O2+ 1 281.1536 -0.4
281.191 C20H25O+ 1 281.19 3.69
283.169 C19H23O2+ 1 283.1693 -1.05
284.1769 C19H24O2+ 1 284.1771 -0.79
285.1486 C18H21O3+ 1 285.1485 0.15
285.1847 C19H25O2+ 1 285.1849 -0.84
289.1584 C21H21O+ 1 289.1587 -0.89
295.1692 C20H23O2+ 1 295.1693 -0.36
297.1848 C20H25O2+ 1 297.1849 -0.26
299.1639 C19H23O3+ 1 299.1642 -1.06
300.172 C19H24O3+ 1 300.172 -0.09
301.1795 C19H25O3+ 1 301.1798 -1.06
303.1589 C18H23O4+ 1 303.1591 -0.53
307.1689 C21H23O2+ 1 307.1693 -1.1
313.1795 C20H25O3+ 1 313.1798 -1.16
315.1952 C20H27O3+ 1 315.1955 -0.87
317.1744 C19H25O4+ 1 317.1747 -1.03
325.1795 C21H25O3+ 1 325.1798 -0.86
331.19 C20H27O4+ 1 331.1904 -1.28
343.1899 C21H27O4+ 1 343.1904 -1.43
361.2006 C21H29O5+ 1 361.201 -0.93
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
105.0697 77832.1 30
107.0853 32812.2 12
115.0539 16391.2 6
117.0696 37931.3 14
119.0854 59071.4 23
121.0646 268178.4 104
121.1009 28868.1 11
123.0801 36290.8 14
128.0622 13252 5
129.0697 27382.1 10
130.0779 12747.8 4
131.0853 59387.1 23
133.0646 38512.8 15
133.101 31846.4 12
135.0803 144075.4 56
135.1166 41625.7 16
137.0963 18824.2 7
139.075 33541.4 13
141.0702 9474.3 3
143.0853 52017.7 20
145.0646 31664.6 12
145.1009 187649.6 73
147.0802 210630 82
147.1166 38644.1 15
148.0879 11885.2 4
149.0963 41332.8 16
151.0752 38830.5 15
153.0908 31399.9 12
155.085 42394.2 16
157.1011 46350.5 18
159.0802 85883.9 33
159.1169 40043.8 15
161.0959 145265.4 56
163.1115 2300441 899
165.0911 33607.5 13
165.1273 29713.8 11
169.1008 40614.2 15
171.0803 100971.4 39
171.1166 178328.9 69
173.0958 188850.7 73
175.1115 57445.3 22
177.0908 83296.7 32
179.0857 11403.9 4
179.1064 31358.8 12
181.0861 27603.6 10
181.1011 88815 34
183.0799 14872.2 5
183.1164 67536.3 26
185.096 70234.4 27
185.1325 21615.4 8
187.0753 45936.2 17
187.1114 115718.8 45
189.0907 98635.8 38
189.1273 39371 15
191.1063 90315.1 35
195.1167 74401.1 29
197.096 52560.6 20
197.1323 64064.2 25
199.1115 158749.1 62
201.0912 28717.2 11
201.1271 54031.7 21
203.1068 39950.5 15
205.1015 16746.8 6
205.1222 35548.3 13
207.101 35827.6 14
207.1167 71831.8 28
209.0959 31254.9 12
209.1168 14559.9 5
209.132 55864 21
211.1115 99868.8 39
211.1479 33238.5 12
213.0907 14059.4 5
213.1272 90291 35
215.1062 32482.4 12
215.1428 41455.7 16
217.1221 89146 34
219.1161 38352.3 14
221.0954 10816 4
221.1323 108045 42
223.1116 106320.5 41
223.148 100352.2 39
225.1271 151259.4 59
225.1634 60644.9 23
227.1072 31392.2 12
227.1427 69126.9 27
229.1219 72320.2 28
231.1381 21444.8 8
232.1241 12335.9 4
233.1324 31513.2 12
235.1118 18427.5 7
235.1479 91231 35
237.127 130137.6 50
237.1637 112238.4 43
239.1061 18139.2 7
239.1428 275894.2 107
239.1793 49107 19
241.1221 229802.9 89
241.1585 120790.4 47
243.1379 77057.6 30
243.1741 44774.3 17
245.1323 31581 12
247.112 20882.1 8
247.148 185742.1 72
249.1273 94430.8 36
249.1636 112951 44
251.1071 16851.8 6
251.1429 73485.7 28
251.1791 55202.6 21
253.1228 21061.2 8
253.1586 103685.6 40
255.1377 112280.1 43
255.1742 113275.6 44
257.1534 183783.5 71
257.1901 56618.4 22
259.1478 15472.5 6
261.1276 27432.5 10
261.1482 60627.4 23
261.1636 117330.8 45
263.1429 109430.8 42
265.1583 871255.2 340
267.1377 189721 74
267.1739 734534.8 287
269.1532 37476.9 14
269.1894 44662.3 17
271.1486 21892.5 8
271.1689 39291.7 15
277.1586 116149.2 45
279.1377 36400.5 14
279.1741 458984.8 179
281.1535 84166.1 32
281.191 22636.6 8
283.169 986012.9 385
284.1769 30286.2 11
285.1486 101592.1 39
285.1847 581279.6 227
289.1584 292731.4 114
295.1692 516572.7 201
297.1848 452426.3 176
299.1639 770741.9 301
300.172 38871.6 15
301.1795 842119.4 329
303.1589 60312.9 23
307.1689 1018512.8 398
313.1795 799245.1 312
315.1952 172745.3 67
317.1744 54640.2 21
325.1795 1368046.5 534
331.19 60809.4 23
343.1899 2555261 999
361.2006 913775.1 357
//
