ACCESSION: MSBNK-NaToxAq-NA000007
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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 Evo C18 2.6 um 50x2.1 mm, Phenomenex
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$CHROMATOGRAPHY: RETENTION_TIME 9.636 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2014
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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-03xu-0596000000-604d6e1ebc43069f90af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.24
105.07 C8H9+ 1 105.0699 1.19
107.0855 C8H11+ 1 107.0855 0.13
117.07 C9H9+ 1 117.0699 1.21
119.0856 C9H11+ 1 119.0855 0.38
121.0649 C8H9O+ 1 121.0648 0.92
121.1013 C9H13+ 1 121.1012 0.73
123.0807 C8H11O+ 1 123.0804 2.31
131.0856 C10H11+ 1 131.0855 0.51
133.0646 C9H9O+ 1 133.0648 -1.55
133.1011 C10H13+ 1 133.1012 -0.93
135.0805 C9H11O+ 1 135.0804 0.79
135.1171 C10H15+ 1 135.1168 1.97
137.0961 C9H13O+ 1 137.0961 -0.15
139.0753 C8H11O2+ 1 139.0754 -0.46
143.0855 C11H11+ 1 143.0855 -0.2
145.0647 C10H9O+ 1 145.0648 -0.36
145.1012 C11H13+ 1 145.1012 0.21
147.0804 C10H11O+ 1 147.0804 0.05
147.1167 C11H15+ 1 147.1168 -1.05
149.0961 C10H13O+ 1 149.0961 0.14
151.0756 C9H11O2+ 1 151.0754 1.6
153.0912 C9H13O2+ 1 153.091 1.36
155.0854 C12H11+ 1 155.0855 -0.57
157.1013 C12H13+ 1 157.1012 0.89
159.0805 C11H11O+ 1 159.0804 0.08
159.1171 C12H15+ 1 159.1168 1.56
161.0595 C10H9O2+ 1 161.0597 -1.18
161.0962 C11H13O+ 1 161.0961 0.94
163.1118 C11H15O+ 1 163.1117 0.2
165.0911 C10H13O2+ 1 165.091 0.27
169.1011 C13H13+ 1 169.1012 -0.25
171.0805 C12H11O+ 1 171.0804 0.27
171.1169 C13H15+ 1 171.1168 0.48
173.0962 C12H13O+ 1 173.0961 0.46
175.1119 C12H15O+ 1 175.1117 0.64
177.0911 C11H13O2+ 1 177.091 0.27
179.1066 C11H15O2+ 1 179.1067 -0.15
181.086 C10H13O3+ 1 181.0859 0.43
181.1012 C14H13+ 1 181.1012 0.27
183.1168 C14H15+ 1 183.1168 -0.2
185.0962 C13H13O+ 1 185.0961 0.61
185.1327 C14H17+ 1 185.1325 1.06
187.0752 C12H11O2+ 1 187.0754 -0.62
187.1118 C13H15O+ 1 187.1117 0.07
189.091 C12H13O2+ 1 189.091 -0.09
189.1274 C13H17O+ 1 189.1274 0.19
191.1068 C12H15O2+ 1 191.1067 0.76
195.1169 C15H15+ 1 195.1168 0.26
197.0961 C14H13O+ 1 197.0961 -0.04
197.1326 C15H17+ 1 197.1325 0.84
199.1117 C14H15O+ 1 199.1117 0.01
201.0912 C13H13O2+ 1 201.091 0.94
201.1274 C14H17O+ 1 201.1274 -0.02
203.1067 C13H15O2+ 1 203.1067 0.45
205.1225 C13H17O2+ 1 205.1223 0.78
207.1015 C12H15O3+ 1 207.1016 -0.18
207.1171 C16H15+ 1 207.1168 1.09
209.0959 C15H13O+ 1 209.0961 -0.73
209.1326 C16H17+ 1 209.1325 0.47
211.1119 C15H15O+ 1 211.1117 0.54
211.1482 C16H19+ 1 211.1481 0.28
213.1276 C15H17O+ 1 213.1274 0.92
215.1068 C14H15O2+ 1 215.1067 0.7
215.1429 C15H19O+ 1 215.143 -0.48
217.1224 C14H17O2+ 1 217.1223 0.22
219.1166 C17H15+ 1 219.1168 -1.18
221.1324 C17H17+ 1 221.1325 -0.33
223.1118 C16H15O+ 1 223.1117 0.4
223.1483 C17H19+ 1 223.1481 0.7
225.1275 C16H17O+ 1 225.1274 0.47
225.1637 C17H21+ 1 225.1638 -0.45
227.143 C16H19O+ 1 227.143 -0.08
229.1224 C15H17O2+ 1 229.1223 0.56
235.1481 C18H19+ 1 235.1481 0.07
237.1274 C17H17O+ 1 237.1274 0.23
237.1639 C18H21+ 1 237.1638 0.33
239.1067 C16H15O2+ 1 239.1067 0.14
239.143 C17H19O+ 1 239.143 -0.15
239.1793 C18H23+ 1 239.1794 -0.44
241.1222 C16H17O2+ 1 241.1223 -0.43
241.1586 C17H21O+ 1 241.1587 -0.28
243.1379 C16H19O2+ 1 243.138 -0.43
243.1743 C17H23O+ 1 243.1743 -0.15
247.1482 C19H19+ 1 247.1481 0.25
249.1275 C18H17O+ 1 249.1274 0.29
249.1638 C19H21+ 1 249.1638 -0.05
251.1431 C18H19O+ 1 251.143 0.11
251.1795 C19H23+ 1 251.1794 0.2
253.1588 C18H21O+ 1 253.1587 0.36
255.1378 C17H19O2+ 1 255.138 -0.8
255.1744 C18H23O+ 1 255.1743 0.19
257.1536 C17H21O2+ 1 257.1536 -0.12
257.1897 C18H25O+ 1 257.19 -0.99
261.127 C19H17O+ 1 261.1274 -1.53
261.1486 C16H21O3+ 1 261.1485 0.3
261.1639 C20H21+ 1 261.1638 0.54
263.143 C19H19O+ 1 263.143 -0.22
265.1587 C19H21O+ 1 265.1587 0.03
266.166 C19H22O+ 1 266.1665 -1.97
267.1379 C18H19O2+ 1 267.138 -0.15
267.1743 C19H23O+ 1 267.1743 -0.18
269.1534 C18H21O2+ 1 269.1536 -0.81
269.1899 C19H25O+ 1 269.19 -0.16
271.1701 C18H23O2+ 1 271.1693 3.04
277.1586 C20H21O+ 1 277.1587 -0.2
279.1383 C19H19O2+ 1 279.138 1.39
279.1743 C20H23O+ 1 279.1743 -0.17
281.1536 C19H21O2+ 1 281.1536 0.1
283.1692 C19H23O2+ 1 283.1693 -0.09
284.177 C19H24O2+ 1 284.1771 -0.24
285.1484 C18H21O3+ 1 285.1485 -0.36
285.1848 C19H25O2+ 1 285.1849 -0.49
289.1587 C21H21O+ 1 289.1587 0.06
295.1692 C20H23O2+ 1 295.1693 -0.32
297.1849 C20H25O2+ 1 297.1849 -0.08
299.1641 C19H23O3+ 1 299.1642 -0.21
300.1716 C19H24O3+ 1 300.172 -1.15
301.1798 C19H25O3+ 1 301.1798 -0.17
303.1589 C18H23O4+ 1 303.1591 -0.6
307.1692 C21H23O2+ 1 307.1693 -0.08
313.1798 C20H25O3+ 1 313.1798 -0.04
315.1953 C20H27O3+ 1 315.1955 -0.4
317.1746 C19H25O4+ 1 317.1747 -0.34
325.1798 C21H25O3+ 1 325.1798 -0.16
331.1901 C20H27O4+ 1 331.1904 -0.8
343.1902 C21H27O4+ 1 343.1904 -0.46
361.2008 C21H29O5+ 1 361.201 -0.46
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
93.0699 1799.6 4
105.07 9404 22
107.0855 3843 9
117.07 4613.3 10
119.0856 9701.6 22
121.0649 37150.1 87
121.1013 4074.3 9
123.0807 4669.3 10
131.0856 8882.3 20
133.0646 3684.8 8
133.1011 3963.8 9
135.0805 19531.5 45
135.1171 5751.2 13
137.0961 2730.7 6
139.0753 2868.4 6
143.0855 6399.4 15
145.0647 4605.5 10
145.1012 28876.7 67
147.0804 28866.5 67
147.1167 4916.1 11
149.0961 6923.6 16
151.0756 5585 13
153.0912 4835.4 11
155.0854 4400.9 10
157.1013 6984.6 16
159.0805 11664.7 27
159.1171 4865.1 11
161.0595 3132.3 7
161.0962 20065.2 47
163.1118 345232.2 812
165.0911 3694.1 8
169.1011 7577.5 17
171.0805 14554.9 34
171.1169 29967.2 70
173.0962 24172.5 56
175.1119 9671.9 22
177.0911 11679.5 27
179.1066 4322.6 10
181.086 3465.8 8
181.1012 11006.7 25
183.1168 9179.6 21
185.0962 12272.7 28
185.1327 2191.5 5
187.0752 7006.8 16
187.1118 16109.4 37
189.091 12767.8 30
189.1274 6402.2 15
191.1068 13822.5 32
195.1169 11620.8 27
197.0961 7115.9 16
197.1326 8114.5 19
199.1117 23620.7 55
201.0912 4130 9
201.1274 7334.9 17
203.1067 4481.2 10
205.1225 4118 9
207.1015 3641.9 8
207.1171 8645.2 20
209.0959 4471.9 10
209.1326 8413.1 19
211.1119 13190 31
211.1482 5338.5 12
213.1276 11914.2 28
215.1068 3957.8 9
215.1429 4453.5 10
217.1224 11409.9 26
219.1166 4693.4 11
221.1324 17274.1 40
223.1118 16178.4 38
223.1483 14975.5 35
225.1275 20280.4 47
225.1637 9429.1 22
227.143 11700.9 27
229.1224 10935.8 25
235.1481 11686.2 27
237.1274 16514.1 38
237.1639 16955.2 39
239.1067 3157.5 7
239.143 42008.2 98
239.1793 6824.7 16
241.1222 33834.3 79
241.1586 17899.1 42
243.1379 11137.8 26
243.1743 7136.6 16
247.1482 27605.4 64
249.1275 16723.2 39
249.1638 16531.8 38
251.1431 11764.1 27
251.1795 7408.2 17
253.1588 15586.4 36
255.1378 16234.3 38
255.1744 16232.9 38
257.1536 28924.1 68
257.1897 9801 23
261.127 3388.7 7
261.1486 9916.8 23
261.1639 16219.9 38
263.143 18668.8 43
265.1587 130417.9 306
266.166 1810.4 4
267.1379 30620.3 72
267.1743 112998.7 265
269.1534 4979.3 11
269.1899 7409.8 17
271.1701 5297.9 12
277.1586 16684 39
279.1383 5323.8 12
279.1743 65124.9 153
281.1536 15334.4 36
283.1692 146567 344
284.177 6171.6 14
285.1484 15771.2 37
285.1848 88258.8 207
289.1587 45720.4 107
295.1692 78950.4 185
297.1849 68474.1 161
299.1641 114265.8 268
300.1716 6390.8 15
301.1798 130634.8 307
303.1589 11870.5 27
307.1692 153813.6 361
313.1798 127225.2 299
315.1953 26716.3 62
317.1746 7702.5 18
325.1798 214763.8 505
331.1901 10887.5 25
343.1902 424487.2 999
361.2008 29514.1 69
//
