ACCESSION: MSBNK-NaToxAq-NA000004
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 25%; 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 25 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.574 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2013
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: splash10-03di-0489000000-a294f809b8ff62a990dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.07 C7H9+ 1 93.0699 1.15
105.07 C8H9+ 1 105.0699 0.84
107.0855 C8H11+ 1 107.0855 -0.09
117.0699 C9H9+ 1 117.0699 0.28
119.0857 C9H11+ 1 119.0855 1.14
121.0648 C8H9O+ 1 121.0648 0.34
121.1012 C9H13+ 1 121.1012 0.01
123.0804 C8H11O+ 1 123.0804 -0.13
129.0697 C10H9+ 1 129.0699 -1.35
131.0855 C10H11+ 1 131.0855 -0.44
133.065 C9H9O+ 1 133.0648 1.33
133.1013 C10H13+ 1 133.1012 0.92
135.0805 C9H11O+ 1 135.0804 0.16
135.1168 C10H15+ 1 135.1168 -0.47
137.096 C9H13O+ 1 137.0961 -0.54
139.0757 C8H11O2+ 1 139.0754 2.36
143.0854 C11H11+ 1 143.0855 -0.64
145.0648 C10H9O+ 1 145.0648 0.36
145.1012 C11H13+ 1 145.1012 0.09
147.0804 C10H11O+ 1 147.0804 -0.17
147.1168 C11H15+ 1 147.1168 0.08
148.0885 C10H12O+ 1 148.0883 1.36
149.0962 C10H13O+ 1 149.0961 0.73
151.0753 C9H11O2+ 1 151.0754 -0.25
153.091 C9H13O2+ 1 153.091 0.04
155.0856 C12H11+ 1 155.0855 0.2
157.0648 C11H9O+ 1 157.0648 -0.14
157.1014 C12H13+ 1 157.1012 1.65
159.0804 C11H11O+ 1 159.0804 -0.54
159.117 C12H15+ 1 159.1168 1.32
161.0597 C10H9O2+ 1 161.0597 -0.1
161.0961 C11H13O+ 1 161.0961 0.13
163.1117 C11H15O+ 1 163.1117 -0.05
165.0909 C10H13O2+ 1 165.091 -0.54
165.1272 C11H17O+ 1 165.1274 -1.05
169.1012 C13H13+ 1 169.1012 0.03
171.0805 C12H11O+ 1 171.0804 0.09
171.1169 C13H15+ 1 171.1168 0.31
173.0961 C12H13O+ 1 173.0961 0.19
175.1118 C12H15O+ 1 175.1117 0.29
177.0911 C11H13O2+ 1 177.091 0.79
179.1067 C11H15O2+ 1 179.1067 0.37
181.0861 C10H13O3+ 1 181.0859 0.78
181.1011 C14H13+ 1 181.1012 -0.64
183.0803 C13H11O+ 1 183.0804 -0.57
183.1169 C14H15+ 1 183.1168 0.55
185.0961 C13H13O+ 1 185.0961 -0.04
185.1323 C14H17+ 1 185.1325 -0.83
187.0754 C12H11O2+ 1 187.0754 0.11
187.1118 C13H15O+ 1 187.1117 0.31
189.0909 C12H13O2+ 1 189.091 -0.43
189.1276 C13H17O+ 1 189.1274 1.06
191.1066 C12H15O2+ 1 191.1067 -0.17
193.101 C15H13+ 1 193.1012 -0.97
195.1169 C15H15+ 1 195.1168 0.45
197.0961 C14H13O+ 1 197.0961 0.02
197.1324 C15H17+ 1 197.1325 -0.56
199.1117 C14H15O+ 1 199.1117 -0.13
201.0912 C13H13O2+ 1 201.091 0.82
201.1274 C14H17O+ 1 201.1274 -0.13
203.1071 C13H15O2+ 1 203.1067 1.95
205.1221 C13H17O2+ 1 205.1223 -1.04
207.1017 C12H15O3+ 1 207.1016 0.42
207.1169 C16H15+ 1 207.1168 0.28
209.0959 C15H13O+ 1 209.0961 -0.92
209.1323 C16H17+ 1 209.1325 -0.81
211.1116 C15H15O+ 1 211.1117 -0.54
211.148 C16H19+ 1 211.1481 -0.66
213.091 C14H13O2+ 1 213.091 0.15
213.1274 C15H17O+ 1 213.1274 0.18
215.1063 C14H15O2+ 1 215.1067 -1.69
215.1428 C15H19O+ 1 215.143 -1.17
217.1221 C14H17O2+ 1 217.1223 -0.83
219.102 C13H15O3+ 1 219.1016 1.86
219.1165 C17H15+ 1 219.1168 -1.47
221.1324 C17H17+ 1 221.1325 -0.28
223.1116 C16H15O+ 1 223.1117 -0.71
223.1482 C17H19+ 1 223.1481 0.42
225.1271 C16H17O+ 1 225.1274 -1.09
225.1638 C17H21+ 1 225.1638 -0.12
227.1067 C15H15O2+ 1 227.1067 0.38
227.143 C16H19O+ 1 227.143 -0.33
229.1222 C15H17O2+ 1 229.1223 -0.54
231.1381 C15H19O2+ 1 231.138 0.67
233.1324 C18H17+ 1 233.1325 -0.53
235.1481 C18H19+ 1 235.1481 0
237.1274 C17H17O+ 1 237.1274 -0.08
237.1637 C18H21+ 1 237.1638 -0.18
239.106 C16H15O2+ 1 239.1067 -2.72
239.143 C17H19O+ 1 239.143 -0.26
239.1797 C18H23+ 1 239.1794 1.04
241.1222 C16H17O2+ 1 241.1223 -0.47
241.1586 C17H21O+ 1 241.1587 -0.38
243.1378 C16H19O2+ 1 243.138 -0.53
243.1742 C17H23O+ 1 243.1743 -0.69
245.1173 C15H17O3+ 1 245.1172 0.33
245.1324 C19H17+ 1 245.1325 -0.22
247.1482 C19H19+ 1 247.1481 0.23
249.1277 C18H17O+ 1 249.1274 1.06
249.1637 C19H21+ 1 249.1638 -0.13
251.1073 C17H15O2+ 1 251.1067 2.37
251.1432 C18H19O+ 1 251.143 0.51
251.1793 C19H23+ 1 251.1794 -0.43
253.1586 C18H21O+ 1 253.1587 -0.33
255.1377 C17H19O2+ 1 255.138 -0.94
255.1742 C18H23O+ 1 255.1743 -0.62
257.1536 C17H21O2+ 1 257.1536 0.08
257.19 C18H25O+ 1 257.19 0.05
261.1273 C19H17O+ 1 261.1274 -0.29
261.1483 C16H21O3+ 1 261.1485 -0.92
261.1637 C20H21+ 1 261.1638 -0.32
263.1431 C19H19O+ 1 263.143 0.31
265.1587 C19H21O+ 1 265.1587 -0.13
267.1378 C18H19O2+ 1 267.138 -0.63
267.1742 C19H23O+ 1 267.1743 -0.43
269.1536 C18H21O2+ 1 269.1536 0.09
269.1901 C19H25O+ 1 269.19 0.4
271.1476 C21H19+ 1 271.1481 -1.98
271.1688 C18H23O2+ 1 271.1693 -1.79
273.1478 C17H21O3+ 1 273.1485 -2.61
274.1348 C20H18O+ 1 274.1352 -1.38
277.1587 C20H21O+ 1 277.1587 0.17
279.1382 C19H19O2+ 1 279.138 0.79
279.1743 C20H23O+ 1 279.1743 -0.23
281.1537 C19H21O2+ 1 281.1536 0.28
281.1898 C20H25O+ 1 281.19 -0.61
283.1692 C19H23O2+ 1 283.1693 -0.1
284.1772 C19H24O2+ 1 284.1771 0.4
285.1485 C18H21O3+ 1 285.1485 -0.03
285.1848 C19H25O2+ 1 285.1849 -0.38
289.1586 C21H21O+ 1 289.1587 -0.45
295.1692 C20H23O2+ 1 295.1693 -0.34
297.1848 C20H25O2+ 1 297.1849 -0.21
299.1641 C19H23O3+ 1 299.1642 -0.38
300.1724 C19H24O3+ 1 300.172 1.51
301.1797 C19H25O3+ 1 301.1798 -0.26
303.159 C18H23O4+ 1 303.1591 -0.32
303.1947 C19H27O3+ 1 303.1955 -2.66
307.1692 C21H23O2+ 1 307.1693 -0.24
313.1797 C20H25O3+ 1 313.1798 -0.35
315.1954 C20H27O3+ 1 315.1955 -0.34
317.1745 C19H25O4+ 1 317.1747 -0.77
325.1797 C21H25O3+ 1 325.1798 -0.22
331.1901 C20H27O4+ 1 331.1904 -0.85
343.1902 C21H27O4+ 1 343.1904 -0.61
344.1931 C16H28N2O6+ 1 344.1942 -3.05
361.2008 C21H29O5+ 1 361.201 -0.55
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
93.07 4661.7 3
105.07 33179.2 21
107.0855 13780.6 9
117.0699 13636.5 8
119.0857 26274.6 17
121.0648 101977.2 67
121.1012 11713.6 7
123.0804 15159.9 9
129.0697 10797.6 7
131.0855 24154 15
133.065 11363.9 7
133.1013 12059.5 7
135.0805 49467.9 32
135.1168 16438.3 10
137.096 8793.8 5
139.0757 9289.3 6
143.0854 22373.3 14
145.0648 10888.8 7
145.1012 90304.6 59
147.0804 80340.5 52
147.1168 11390.5 7
148.0885 4017.7 2
149.0962 18239.8 12
151.0753 19467.9 12
153.091 12723.7 8
155.0856 14301.7 9
157.0648 4493.7 2
157.1014 16960.3 11
159.0804 33388.8 22
159.117 16435.1 10
161.0597 7430.2 4
161.0961 56409.9 37
163.1117 909805.6 599
165.0909 11285.4 7
165.1272 12318.4 8
169.1012 19161.8 12
171.0805 40399.2 26
171.1169 70255.1 46
173.0961 70800.2 46
175.1118 26897.2 17
177.0911 30459 20
179.1067 13529.4 8
181.0861 15570.2 10
181.1011 32480.1 21
183.0803 6010.7 3
183.1169 26973.1 17
185.0961 31963.2 21
185.1323 9158.5 6
187.0754 11937.7 7
187.1118 40319.8 26
189.0909 36771.9 24
189.1276 12329.4 8
191.1066 38723.2 25
193.101 9645.2 6
195.1169 26197.7 17
197.0961 19214.3 12
197.1324 20315.2 13
199.1117 65396.6 43
201.0912 13598.5 8
201.1274 15895.9 10
203.1071 13031.5 8
205.1221 14893.7 9
207.1017 11058.3 7
207.1169 32680.4 21
209.0959 13995.5 9
209.1323 27946.3 18
211.1116 30775.4 20
211.148 16587.8 10
213.091 7095.9 4
213.1274 29550.6 19
215.1063 9879.9 6
215.1428 11122.3 7
217.1221 22975.8 15
219.102 5316.1 3
219.1165 11718.3 7
221.1324 39436.9 26
223.1116 49590.4 32
223.1482 47085.1 31
225.1271 56167 37
225.1638 23596.5 15
227.1067 10555.8 6
227.143 30994.9 20
229.1222 23177.8 15
231.1381 6944.7 4
233.1324 10596 6
235.1481 34810.2 22
237.1274 50364 33
237.1637 48825.1 32
239.106 9677 6
239.143 113264.5 74
239.1797 17707.2 11
241.1222 92679.1 61
241.1586 51923.1 34
243.1378 31725.9 20
243.1742 16268 10
245.1173 6430.5 4
245.1324 12094 7
247.1482 69518.5 45
249.1277 39681 26
249.1637 45460.3 29
251.1073 4108 2
251.1432 34761.7 22
251.1793 19985.4 13
253.1586 34926.3 23
255.1377 52440.3 34
255.1742 43040.2 28
257.1536 79313.4 52
257.19 19575.4 12
261.1273 7418.1 4
261.1483 24630.5 16
261.1637 48254.4 31
263.1431 49820.4 32
265.1587 376084 247
267.1378 83478.5 55
267.1742 303321.1 199
269.1536 9918.3 6
269.1901 24490.2 16
271.1476 9807.5 6
271.1688 15160.7 9
273.1478 6275.7 4
274.1348 5915.4 3
277.1587 51643.6 34
279.1382 17290.8 11
279.1743 203963 134
281.1537 37931.2 25
281.1898 5548.3 3
283.1692 423487.2 279
284.1772 15052.6 9
285.1485 43811.1 28
285.1848 262076.5 172
289.1586 128658.6 84
295.1692 228136.1 150
297.1848 187411.9 123
299.1641 316911 208
300.1724 13534.7 8
301.1797 355200.5 234
303.159 28380.7 18
303.1947 8656.9 5
307.1692 427251.8 281
313.1797 349097.9 230
315.1954 82004.2 54
317.1745 24512.8 16
325.1797 604944.1 398
331.1901 28584.9 18
343.1902 1245154.2 820
344.1931 14320.6 9
361.2008 1515177.6 999
//
