ACCESSION: MSBNK-NaToxAq-NA000019
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.587 min
AC$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: splash10-03xu-0595000000-dd3262dbccb20930f47a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.18
105.0698 C8H9+ 1 105.0699 -0.31
107.0856 C8H11+ 1 107.0855 0.39
115.0542 C9H7+ 1 115.0542 -0.02
117.0697 C9H9+ 1 117.0699 -1.17
119.0855 C9H11+ 1 119.0855 -0.17
121.0647 C8H9O+ 1 121.0648 -0.52
121.1011 C9H13+ 1 121.1012 -1.04
123.0804 C8H11O+ 1 123.0804 -0.08
128.0619 C10H8+ 1 128.0621 -1.46
129.0698 C10H9+ 1 129.0699 -0.88
130.0774 C10H10+ 1 130.0777 -2.3
131.0854 C10H11+ 1 131.0855 -1.25
133.0648 C9H9O+ 1 133.0648 -0.05
133.1009 C10H13+ 1 133.1012 -1.83
135.0803 C9H11O+ 1 135.0804 -0.87
135.1168 C10H15+ 1 135.1168 -0.04
137.0958 C9H13O+ 1 137.0961 -1.91
139.0755 C8H11O2+ 1 139.0754 0.78
143.0852 C11H11+ 1 143.0855 -1.96
145.0646 C10H9O+ 1 145.0648 -1.13
145.101 C11H13+ 1 145.1012 -1.09
147.0803 C10H11O+ 1 147.0804 -1.24
147.1165 C11H15+ 1 147.1168 -2.33
148.0883 C10H12O+ 1 148.0883 0.1
149.0959 C10H13O+ 1 149.0961 -1.44
151.0754 C9H11O2+ 1 151.0754 0.16
153.0908 C9H13O2+ 1 153.091 -1.52
155.0855 C12H11+ 1 155.0855 -0.23
157.0646 C11H9O+ 1 157.0648 -1.33
157.1009 C12H13+ 1 157.1012 -2.06
159.0803 C11H11O+ 1 159.0804 -0.72
159.1168 C12H15+ 1 159.1168 -0.29
161.0596 C10H9O2+ 1 161.0597 -0.55
161.096 C11H13O+ 1 161.0961 -0.61
163.1116 C11H15O+ 1 163.1117 -0.97
164.1149 C6H16N2O3+ 1 164.1155 -4.17
165.0698 C13H9+ 1 165.0699 -0.76
165.0907 C10H13O2+ 1 165.091 -2.13
165.1274 C11H17O+ 1 165.1274 0.22
167.0854 C13H11+ 1 167.0855 -0.59
169.1011 C13H13+ 1 169.1012 -0.69
171.0803 C12H11O+ 1 171.0804 -1.01
171.1167 C13H15+ 1 171.1168 -0.79
173.0959 C12H13O+ 1 173.0961 -1.19
175.1114 C12H15O+ 1 175.1117 -1.81
177.0908 C11H13O2+ 1 177.091 -1.24
179.0853 C14H11+ 1 179.0855 -1.34
179.1065 C11H15O2+ 1 179.1067 -0.98
181.0863 C10H13O3+ 1 181.0859 2.11
181.101 C14H13+ 1 181.1012 -0.82
183.0803 C13H11O+ 1 183.0804 -0.94
183.1165 C14H15+ 1 183.1168 -1.57
185.096 C13H13O+ 1 185.0961 -0.76
185.1316 C14H17+ 1 185.1325 -4.93
187.0752 C12H11O2+ 1 187.0754 -0.78
187.1115 C13H15O+ 1 187.1117 -1.4
189.0907 C12H13O2+ 1 189.091 -1.41
189.1273 C13H17O+ 1 189.1274 -0.64
191.1064 C12H15O2+ 1 191.1067 -1.37
193.101 C15H13+ 1 193.1012 -0.72
195.0797 C14H11O+ 1 195.0804 -4.01
195.1166 C15H15+ 1 195.1168 -1
197.096 C14H13O+ 1 197.0961 -0.23
197.1322 C15H17+ 1 197.1325 -1.35
199.1115 C14H15O+ 1 199.1117 -1.04
199.1475 C15H19+ 1 199.1481 -3.38
201.0906 C13H13O2+ 1 201.091 -2.1
201.1272 C14H17O+ 1 201.1274 -1.01
203.1058 C13H15O2+ 1 203.1067 -4.01
203.1421 C14H19O+ 1 203.143 -4.58
205.1009 C16H13+ 1 205.1012 -1.3
205.1221 C13H17O2+ 1 205.1223 -1.13
207.1014 C12H15O3+ 1 207.1016 -0.91
207.1167 C16H15+ 1 207.1168 -0.82
209.0959 C15H13O+ 1 209.0961 -0.84
209.1173 C12H17O3+ 1 209.1172 0.34
209.1321 C16H17+ 1 209.1325 -1.69
211.1116 C15H15O+ 1 211.1117 -0.47
211.1479 C16H19+ 1 211.1481 -1.02
213.0909 C14H13O2+ 1 213.091 -0.43
213.1271 C15H17O+ 1 213.1274 -1.33
215.1061 C14H15O2+ 1 215.1067 -2.62
215.1427 C15H19O+ 1 215.143 -1.6
217.1221 C14H17O2+ 1 217.1223 -0.83
219.1169 C17H15+ 1 219.1168 0.21
221.0951 C16H13O+ 1 221.0961 -4.71
221.1321 C17H17+ 1 221.1325 -1.64
223.1114 C16H15O+ 1 223.1117 -1.43
223.1478 C17H19+ 1 223.1481 -1.26
225.127 C16H17O+ 1 225.1274 -1.73
225.1636 C17H21+ 1 225.1638 -0.75
227.1061 C15H15O2+ 1 227.1067 -2.32
227.1428 C16H19O+ 1 227.143 -1.01
229.1219 C15H17O2+ 1 229.1223 -1.94
231.1373 C15H19O2+ 1 231.138 -2.9
232.1251 C18H16+ 1 232.1247 1.84
233.1324 C18H17+ 1 233.1325 -0.25
235.1121 C17H15O+ 1 235.1117 1.43
235.1478 C18H19+ 1 235.1481 -1.27
237.1271 C17H17O+ 1 237.1274 -1.2
237.1635 C18H21+ 1 237.1638 -1.05
239.107 C16H15O2+ 1 239.1067 1.41
239.1426 C17H19O+ 1 239.143 -1.69
239.1789 C18H23+ 1 239.1794 -2.17
240.147 C12H20N2O3+ 1 240.1468 0.47
241.1219 C16H17O2+ 1 241.1223 -1.49
241.1583 C17H21O+ 1 241.1587 -1.53
243.1377 C16H19O2+ 1 243.138 -1.21
243.1742 C17H23O+ 1 243.1743 -0.43
245.1164 C15H17O3+ 1 245.1172 -3.51
245.1318 C19H17+ 1 245.1325 -2.57
245.1526 C16H21O2+ 1 245.1536 -4.29
247.1116 C18H15O+ 1 247.1117 -0.39
247.1324 C15H19O3+ 1 247.1329 -1.8
247.1479 C19H19+ 1 247.1481 -1.11
249.1271 C18H17O+ 1 249.1274 -1.04
249.1634 C19H21+ 1 249.1638 -1.32
251.1056 C17H15O2+ 1 251.1067 -4.32
251.1426 C18H19O+ 1 251.143 -1.68
251.1793 C19H23+ 1 251.1794 -0.44
253.1212 C17H17O2+ 1 253.1223 -4.27
253.1584 C18H21O+ 1 253.1587 -1.11
255.1377 C17H19O2+ 1 255.138 -1.11
255.1739 C18H23O+ 1 255.1743 -1.62
257.1533 C17H21O2+ 1 257.1536 -1.32
257.1897 C18H25O+ 1 257.19 -1.23
259.1484 C20H19+ 1 259.1481 0.87
261.1279 C19H17O+ 1 261.1274 2.08
261.1479 C16H21O3+ 1 261.1485 -2.52
261.1634 C20H21+ 1 261.1638 -1.45
263.1427 C19H19O+ 1 263.143 -1.17
265.1584 C19H21O+ 1 265.1587 -1.03
266.1604 C11H24NO6+ 1 266.1598 2.32
267.1375 C18H19O2+ 1 267.138 -1.67
267.174 C19H23O+ 1 267.1743 -1.36
268.1415 C13H20N2O4+ 1 268.1418 -1.05
268.1775 C14H24N2O3+ 1 268.1781 -2.33
269.1533 C18H21O2+ 1 269.1536 -1.08
269.1898 C19H25O+ 1 269.19 -0.77
271.1477 C21H19+ 1 271.1481 -1.69
271.1687 C18H23O2+ 1 271.1693 -1.96
273.149 C17H21O3+ 1 273.1485 1.79
274.136 C20H18O+ 1 274.1352 2.88
277.1583 C20H21O+ 1 277.1587 -1.25
279.1372 C19H19O2+ 1 279.138 -2.62
279.1739 C20H23O+ 1 279.1743 -1.45
280.1772 C15H24N2O3+ 1 280.1781 -3.36
281.1534 C19H21O2+ 1 281.1536 -0.84
283.1689 C19H23O2+ 1 283.1693 -1.35
285.1481 C18H21O3+ 1 285.1485 -1.5
285.1844 C19H25O2+ 1 285.1849 -1.75
286.1876 C14H26N2O4+ 1 286.1887 -4.04
289.1583 C21H21O+ 1 289.1587 -1.4
290.1615 C16H22N2O3+ 1 290.1625 -3.55
295.1689 C20H23O2+ 1 295.1693 -1.36
296.172 C15H24N2O4+ 1 296.1731 -3.68
297.1845 C20H25O2+ 1 297.1849 -1.43
298.1873 C15H26N2O4+ 1 298.1887 -4.86
299.1638 C19H23O3+ 1 299.1642 -1.37
301.1794 C19H25O3+ 1 301.1798 -1.34
302.1829 C14H26N2O5+ 1 302.1836 -2.5
303.1587 C18H23O4+ 1 303.1591 -1.18
303.1957 C19H27O3+ 1 303.1955 0.71
307.1688 C21H23O2+ 1 307.1693 -1.39
308.1721 C16H24N2O4+ 1 308.1731 -3.03
313.1794 C20H25O3+ 1 313.1798 -1.38
314.1824 C15H26N2O5+ 1 314.1836 -3.96
315.1948 C20H27O3+ 1 315.1955 -2.04
317.1741 C19H25O4+ 1 317.1747 -2.08
325.1794 C21H25O3+ 1 325.1798 -1.44
326.183 C16H26N2O5+ 1 326.1836 -1.78
331.1896 C20H27O4+ 1 331.1904 -2.36
343.1898 C21H27O4+ 1 343.1904 -1.75
344.1934 C16H28N2O6+ 1 344.1942 -2.42
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
93.0699 5602 7
105.0698 24022.9 33
107.0856 8038.1 11
115.0542 7192.1 9
117.0697 13042.2 17
119.0855 19883 27
121.0647 80439.1 110
121.1011 8025.3 11
123.0804 9230.5 12
128.0619 4576.2 6
129.0698 9962.4 13
130.0774 4027.5 5
131.0854 25054.2 34
133.0648 10346.3 14
133.1009 10718.7 14
135.0803 45010 61
135.1168 13513 18
137.0958 7924.3 10
139.0755 7125.6 9
143.0852 17857.7 24
145.0646 12246 16
145.101 74579.4 102
147.0803 70775.1 97
147.1165 8050.4 11
148.0883 4535.2 6
149.0959 19817.6 27
151.0754 12823.1 17
153.0908 8223.5 11
155.0855 14411.7 19
157.0646 6858.3 9
157.1009 15685.8 21
159.0803 27999.4 38
159.1168 14660.2 20
161.0596 3884.9 5
161.096 48971 67
163.1116 725650.9 999
164.1149 25482.3 35
165.0698 2243.6 3
165.0907 6325.7 8
165.1274 7522 10
167.0854 5663 7
169.1011 16646.6 22
171.0803 41316.3 56
171.1167 71275.5 98
173.0959 57253.6 78
175.1114 20221.6 27
177.0908 24053 33
179.0853 3441.2 4
179.1065 11318.5 15
181.0863 7265 10
181.101 26727.4 36
183.0803 7020.7 9
183.1165 26529.5 36
185.096 31152.2 42
185.1316 7278.7 10
187.0752 9639.3 13
187.1115 33916.4 46
189.0907 30683.4 42
189.1273 12389.9 17
191.1064 28663.6 39
193.101 11087.1 15
195.0797 3520.2 4
195.1166 29152 40
197.096 15595.5 21
197.1322 23377.7 32
199.1115 49580.9 68
199.1475 3085.7 4
201.0906 13634.5 18
201.1272 15731.6 21
203.1058 10231.8 14
203.1421 2433.4 3
205.1009 6126.7 8
205.1221 9672 13
207.1014 8503.5 11
207.1167 24328 33
209.0959 12542.1 17
209.1173 4136.3 5
209.1321 22898.2 31
211.1116 27884.5 38
211.1479 11426.4 15
213.0909 8485.2 11
213.1271 30968.3 42
215.1061 9445.9 13
215.1427 13810.7 19
217.1221 20253.7 27
219.1169 8364 11
221.0951 5250.5 7
221.1321 39931.8 54
223.1114 40155.8 55
223.1478 35855.9 49
225.127 54551.6 75
225.1636 20905.1 28
227.1061 9222.9 12
227.1428 26063.5 35
229.1219 22558.9 31
231.1373 5045.3 6
232.1251 4586.3 6
233.1324 11677.6 16
235.1121 4073.3 5
235.1478 30053.5 41
237.1271 41047.2 56
237.1635 38386.3 52
239.107 5935.9 8
239.1426 90082.4 124
239.1789 15203.2 20
240.147 3218.1 4
241.1219 64434.9 88
241.1583 43261.3 59
243.1377 24956.2 34
243.1742 16267.8 22
245.1164 3882.6 5
245.1318 10598.3 14
245.1526 3248.6 4
247.1116 7240.6 9
247.1324 5381.5 7
247.1479 61434.5 84
249.1271 32621.1 44
249.1634 40313.6 55
251.1056 5513 7
251.1426 22248.1 30
251.1793 17830.3 24
253.1212 6060.8 8
253.1584 31125.6 42
255.1377 36489.1 50
255.1739 36538.5 50
257.1533 54065.5 74
257.1897 16791.8 23
259.1484 4594.3 6
261.1279 8231.8 11
261.1479 14081.3 19
261.1634 34617.9 47
263.1427 37405.3 51
265.1584 288608.6 397
266.1604 13615.4 18
267.1375 63413.7 87
267.174 233415.1 321
268.1415 2827.3 3
268.1775 12863.3 17
269.1533 13286.2 18
269.1898 17803.3 24
271.1477 7428 10
271.1687 12035.4 16
273.149 4278.9 5
274.136 5389.3 7
277.1583 38927.8 53
279.1372 12026.2 16
279.1739 143668.6 197
280.1772 9744.7 13
281.1534 26172.6 36
283.1689 288677.4 397
285.1481 37473.4 51
285.1844 163439.2 225
286.1876 8002.8 11
289.1583 84347.3 116
290.1615 5772.5 7
295.1689 161629.7 222
296.172 10158.7 13
297.1845 132329.3 182
298.1873 7772.3 10
299.1638 251461.4 346
301.1794 245949.7 338
302.1829 11862.8 16
303.1587 20627.9 28
303.1957 3724.8 5
307.1688 276445.8 380
308.1721 14713.4 20
313.1794 229074 315
314.1824 11622.3 16
315.1948 48403.8 66
317.1741 17218.5 23
325.1794 376279.4 518
326.183 19723.8 27
331.1896 16465.7 22
343.1898 644492.5 887
344.1934 35471.9 48
//
