ACCESSION: MSBNK-NaToxAq-NA000002
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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-0129000000-8aed17887a2d1cbd12d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.32
107.0854 C8H11+ 1 107.0855 -1.38
117.07 C9H9+ 1 117.0699 1.45
119.0854 C9H11+ 1 119.0855 -1.04
121.0648 C8H9O+ 1 121.0648 0.09
123.0806 C8H11O+ 1 123.0804 0.93
131.0855 C10H11+ 1 131.0855 -0.32
135.0805 C9H11O+ 1 135.0804 0.61
135.117 C10H15+ 1 135.1168 1.45
139.0754 C8H11O2+ 1 139.0754 0.5
143.0855 C11H11+ 1 143.0855 -0.43
145.0646 C10H9O+ 1 145.0648 -1.43
145.1011 C11H13+ 1 145.1012 -0.64
147.0804 C10H11O+ 1 147.0804 -0.38
149.0959 C10H13O+ 1 149.0961 -1.12
151.0753 C9H11O2+ 1 151.0754 -0.05
155.0854 C12H11+ 1 155.0855 -0.68
157.1011 C12H13+ 1 157.1012 -0.19
159.0805 C11H11O+ 1 159.0804 0.23
159.1169 C12H15+ 1 159.1168 0.36
161.0597 C10H9O2+ 1 161.0597 0.18
161.0961 C11H13O+ 1 161.0961 -0.25
163.1116 C11H15O+ 1 163.1117 -0.61
165.1278 C11H17O+ 1 165.1274 2.37
169.1011 C13H13+ 1 169.1012 -0.24
171.0802 C12H11O+ 1 171.0804 -1.51
171.1168 C13H15+ 1 171.1168 -0.4
173.0959 C12H13O+ 1 173.0961 -1.22
175.1117 C12H15O+ 1 175.1117 -0.49
177.0907 C11H13O2+ 1 177.091 -1.54
179.107 C11H15O2+ 1 179.1067 2.08
181.0857 C10H13O3+ 1 181.0859 -1.33
181.1011 C14H13+ 1 181.1012 -0.56
183.1169 C14H15+ 1 183.1168 0.47
185.0959 C13H13O+ 1 185.0961 -0.95
185.1326 C14H17+ 1 185.1325 0.41
187.0761 C12H11O2+ 1 187.0754 4.19
187.1118 C13H15O+ 1 187.1117 0.15
189.091 C12H13O2+ 1 189.091 -0.19
189.1274 C13H17O+ 1 189.1274 0.17
191.1068 C12H15O2+ 1 191.1067 0.79
195.1168 C15H15+ 1 195.1168 0.06
197.096 C14H13O+ 1 197.0961 -0.44
197.1324 C15H17+ 1 197.1325 -0.48
199.1115 C14H15O+ 1 199.1117 -1.28
201.0905 C13H13O2+ 1 201.091 -2.74
201.1266 C14H17O+ 1 201.1274 -4
203.1069 C13H15O2+ 1 203.1067 1.42
205.1221 C13H17O2+ 1 205.1223 -1.04
207.1011 C12H15O3+ 1 207.1016 -2.16
207.1169 C16H15+ 1 207.1168 0.21
209.0955 C15H13O+ 1 209.0961 -2.81
209.1324 C16H17+ 1 209.1325 -0.45
211.1114 C15H15O+ 1 211.1117 -1.63
211.1483 C16H19+ 1 211.1481 1.01
213.1274 C15H17O+ 1 213.1274 -0.18
215.1057 C14H15O2+ 1 215.1067 -4.67
215.1428 C15H19O+ 1 215.143 -1.03
217.1221 C14H17O2+ 1 217.1223 -0.76
219.1169 C17H15+ 1 219.1168 0.41
221.1322 C17H17+ 1 221.1325 -1.24
223.1115 C16H15O+ 1 223.1117 -1.19
223.1477 C17H19+ 1 223.1481 -1.7
225.127 C16H17O+ 1 225.1274 -1.77
225.1637 C17H21+ 1 225.1638 -0.39
227.1062 C15H15O2+ 1 227.1067 -1.84
227.1426 C16H19O+ 1 227.143 -1.74
229.122 C15H17O2+ 1 229.1223 -1.54
233.1329 C18H17+ 1 233.1325 1.83
235.1478 C18H19+ 1 235.1481 -1.29
237.1273 C17H17O+ 1 237.1274 -0.21
237.1636 C18H21+ 1 237.1638 -0.82
239.1067 C16H15O2+ 1 239.1067 0.22
239.1428 C17H19O+ 1 239.143 -0.84
239.1792 C18H23+ 1 239.1794 -0.74
241.122 C16H17O2+ 1 241.1223 -1.36
241.1585 C17H21O+ 1 241.1587 -0.95
243.138 C16H19O2+ 1 243.138 -0.02
243.1741 C17H23O+ 1 243.1743 -1
245.1328 C19H17+ 1 245.1325 1.4
247.1477 C19H19+ 1 247.1481 -1.69
249.1272 C18H17O+ 1 249.1274 -0.83
249.1635 C19H21+ 1 249.1638 -1.05
251.1429 C18H19O+ 1 251.143 -0.4
251.1789 C19H23+ 1 251.1794 -2.13
253.1584 C18H21O+ 1 253.1587 -1.11
255.1376 C17H19O2+ 1 255.138 -1.42
255.1743 C18H23O+ 1 255.1743 -0.32
257.1534 C17H21O2+ 1 257.1536 -0.99
257.1902 C18H25O+ 1 257.19 0.64
261.1485 C16H21O3+ 1 261.1485 -0.1
261.1637 C20H21+ 1 261.1638 -0.44
263.1428 C19H19O+ 1 263.143 -0.85
265.1585 C19H21O+ 1 265.1587 -0.82
267.1378 C18H19O2+ 1 267.138 -0.63
267.1741 C19H23O+ 1 267.1743 -1
269.1899 C19H25O+ 1 269.19 -0.51
271.1483 C21H19+ 1 271.1481 0.5
271.1683 C18H23O2+ 1 271.1693 -3.48
277.1583 C20H21O+ 1 277.1587 -1.48
279.1387 C19H19O2+ 1 279.138 2.76
279.1741 C20H23O+ 1 279.1743 -0.99
281.1533 C19H21O2+ 1 281.1536 -1.13
283.169 C19H23O2+ 1 283.1693 -0.86
285.1482 C18H21O3+ 1 285.1485 -1.1
285.1846 C19H25O2+ 1 285.1849 -1.13
289.1585 C21H21O+ 1 289.1587 -0.56
295.169 C20H23O2+ 1 295.1693 -0.75
297.1847 C20H25O2+ 1 297.1849 -0.83
299.164 C19H23O3+ 1 299.1642 -0.68
300.1717 C19H24O3+ 1 300.172 -0.93
301.1796 C19H25O3+ 1 301.1798 -0.77
303.1586 C18H23O4+ 1 303.1591 -1.52
307.169 C21H23O2+ 1 307.1693 -0.73
313.1796 C20H25O3+ 1 313.1798 -0.84
315.1954 C20H27O3+ 1 315.1955 -0.34
317.1752 C19H25O4+ 1 317.1747 1.54
325.1796 C21H25O3+ 1 325.1798 -0.79
331.1896 C20H27O4+ 1 331.1904 -2.23
343.1901 C21H27O4+ 1 343.1904 -0.7
344.1934 C16H28N2O6+ 1 344.1942 -2.43
361.2006 C21H29O5+ 1 361.201 -1.05
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
105.0698 16822.9 2
107.0854 6875.1 1
117.07 10329.5 1
119.0854 11777 1
121.0648 69796.1 10
123.0806 9082.8 1
131.0855 18368.5 2
135.0805 31659.2 4
135.117 10086.4 1
139.0754 7895.3 1
143.0855 11311.2 1
145.0646 7759.3 1
145.1011 61429 8
147.0804 58651 8
149.0959 11858 1
151.0753 13047.3 1
155.0854 10065.7 1
157.1011 12633.2 1
159.0805 19827.7 2
159.1169 12224 1
161.0597 8384 1
161.0961 34328.9 5
163.1116 628186.1 91
165.1278 8652.9 1
169.1011 12271.3 1
171.0802 26258.1 3
171.1168 47914.4 7
173.0959 47748.6 6
175.1117 14083.1 2
177.0907 18350.3 2
179.107 10467.3 1
181.0857 9965.4 1
181.1011 18343.9 2
183.1169 16527.7 2
185.0959 16622.8 2
185.1326 6899 1
187.0761 7383.4 1
187.1118 22012 3
189.091 20448.8 2
189.1274 8200.2 1
191.1068 20100.6 2
195.1168 15073.9 2
197.096 13379.5 1
197.1324 14648.6 2
199.1115 34648.4 5
201.0905 7833.4 1
201.1266 12493.3 1
203.1069 10319.2 1
205.1221 11717.8 1
207.1011 7459.1 1
207.1169 16689.5 2
209.0955 13298.7 1
209.1324 14560.5 2
211.1114 23030.4 3
211.1483 11771 1
213.1274 18173.7 2
215.1057 7289.6 1
215.1428 6902.7 1
217.1221 17928 2
219.1169 8795.7 1
221.1322 24648.1 3
223.1115 24516.3 3
223.1477 28282.7 4
225.127 34749.9 5
225.1637 11781.9 1
227.1062 8353 1
227.1426 17160.5 2
229.122 18056.4 2
233.1329 7493.9 1
235.1478 25627.6 3
237.1273 34145.4 4
237.1636 28560.5 4
239.1067 7245.2 1
239.1428 79025.9 11
239.1792 10767.6 1
241.122 56342 8
241.1585 32298.6 4
243.138 20727.3 3
243.1741 10651 1
245.1328 7380 1
247.1477 45236.3 6
249.1272 28655.2 4
249.1635 25748.3 3
251.1429 15760.2 2
251.1789 15344.6 2
253.1584 20606.5 3
255.1376 23804.5 3
255.1743 28399.2 4
257.1534 46876.8 6
257.1902 11501.9 1
261.1485 15426.1 2
261.1637 26239.9 3
263.1428 31978.8 4
265.1585 246270.6 36
267.1378 45946.7 6
267.1741 189300.5 27
269.1899 16053.1 2
271.1483 7063.3 1
271.1683 7386.7 1
277.1583 27957.6 4
279.1387 11085.5 1
279.1741 119531.6 17
281.1533 23631.6 3
283.169 283410.2 41
285.1482 28620.7 4
285.1846 169554.8 24
289.1585 84079.9 12
295.169 148997.1 21
297.1847 121110.7 17
299.164 200526.8 29
300.1717 7466.8 1
301.1796 243822.9 35
303.1586 16069.9 2
307.169 299365 43
313.1796 241354.9 35
315.1954 47031.6 6
317.1752 14160.8 2
325.1796 414723.4 60
331.1896 22988.6 3
343.1901 961306.9 140
344.1934 36465.4 5
361.2006 6833164.5 999
//
