ACCESSION: MSBNK-NaToxAq-NA000005
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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-0739000000-7dfc743e9e87e63bdbb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 -0.08
105.0698 C8H9+ 1 105.0699 -0.9
107.0854 C8H11+ 1 107.0855 -1.09
119.0855 C9H11+ 1 119.0855 -0.14
121.0647 C8H9O+ 1 121.0648 -0.99
121.1012 C9H13+ 1 121.1012 0.58
123.0803 C8H11O+ 1 123.0804 -1.49
131.0856 C10H11+ 1 131.0855 0.84
133.0647 C9H9O+ 1 133.0648 -0.96
133.1009 C10H13+ 1 133.1012 -1.83
135.0802 C9H11O+ 1 135.0804 -1.65
135.1167 C10H15+ 1 135.1168 -1.15
137.0962 C9H13O+ 1 137.0961 1.13
139.0751 C8H11O2+ 1 139.0754 -1.59
143.0857 C11H11+ 1 143.0855 1.07
145.1009 C11H13+ 1 145.1012 -1.59
147.0803 C10H11O+ 1 147.0804 -1.21
147.1166 C11H15+ 1 147.1168 -1.27
149.0961 C10H13O+ 1 149.0961 0.22
153.0906 C9H13O2+ 1 153.091 -2.35
157.101 C12H13+ 1 157.1012 -1.07
158.1539 C9H20NO+ 1 158.1539 -0.31
159.0803 C11H11O+ 1 159.0804 -1.02
159.1165 C12H15+ 1 159.1168 -1.84
161.0959 C11H13O+ 1 161.0961 -1.01
163.1115 C11H15O+ 1 163.1117 -1.45
165.0906 C10H13O2+ 1 165.091 -2.48
165.1277 C11H17O+ 1 165.1274 1.72
171.0802 C12H11O+ 1 171.0804 -1.25
171.1169 C13H15+ 1 171.1168 0.58
173.0958 C12H13O+ 1 173.0961 -1.58
175.1112 C12H15O+ 1 175.1117 -3.02
177.0903 C11H13O2+ 1 177.091 -4.21
181.1008 C14H13+ 1 181.1012 -1.99
183.1169 C14H15+ 1 183.1168 0.14
185.0957 C13H13O+ 1 185.0961 -2.35
187.1115 C13H15O+ 1 187.1117 -1.48
189.0905 C12H13O2+ 1 189.091 -2.45
189.127 C13H17O+ 1 189.1274 -2.33
191.1058 C12H15O2+ 1 191.1067 -4.32
197.1327 C15H17+ 1 197.1325 1.3
199.1112 C14H15O+ 1 199.1117 -2.81
201.1269 C14H17O+ 1 201.1274 -2.56
207.1018 C12H15O3+ 1 207.1016 1.08
207.1162 C16H15+ 1 207.1168 -2.96
211.1111 C15H15O+ 1 211.1117 -2.93
213.1275 C15H17O+ 1 213.1274 0.32
215.1424 C15H19O+ 1 215.143 -3.15
217.1217 C14H17O2+ 1 217.1223 -2.8
221.132 C17H17+ 1 221.1325 -2
223.1108 C16H15O+ 1 223.1117 -4.19
223.1484 C17H19+ 1 223.1481 1.37
225.1275 C16H17O+ 1 225.1274 0.46
227.1421 C16H19O+ 1 227.143 -4.16
229.1213 C15H17O2+ 1 229.1223 -4.41
237.1636 C18H21+ 1 237.1638 -0.95
239.1425 C17H19O+ 1 239.143 -2.24
239.1788 C18H23+ 1 239.1794 -2.47
241.1217 C16H17O2+ 1 241.1223 -2.37
241.1587 C17H21O+ 1 241.1587 -0.13
243.1378 C16H19O2+ 1 243.138 -0.78
243.1736 C17H23O+ 1 243.1743 -3.01
247.148 C19H19+ 1 247.1481 -0.51
249.1642 C19H21+ 1 249.1638 1.52
253.1576 C18H21O+ 1 253.1587 -4.24
255.137 C17H19O2+ 1 255.138 -3.63
255.174 C18H23O+ 1 255.1743 -1.33
257.153 C17H21O2+ 1 257.1536 -2.53
257.1892 C18H25O+ 1 257.19 -3.04
263.1423 C19H19O+ 1 263.143 -2.82
265.1583 C19H21O+ 1 265.1587 -1.63
267.1378 C18H19O2+ 1 267.138 -0.63
267.174 C19H23O+ 1 267.1743 -1.46
277.1574 C20H21O+ 1 277.1587 -4.56
279.1737 C20H23O+ 1 279.1743 -2.41
283.1688 C19H23O2+ 1 283.1693 -1.61
284.1765 C19H24O2+ 1 284.1771 -2.17
285.1842 C19H25O2+ 1 285.1849 -2.41
289.1587 C21H21O+ 1 289.1587 -0.03
295.1683 C20H23O2+ 1 295.1693 -3.13
297.184 C20H25O2+ 1 297.1849 -2.99
299.1636 C19H23O3+ 1 299.1642 -1.91
301.1793 C19H25O3+ 1 301.1798 -1.68
307.1685 C21H23O2+ 1 307.1693 -2.42
313.1792 C20H25O3+ 1 313.1798 -2.11
315.1941 C20H27O3+ 1 315.1955 -4.5
317.1745 C19H25O4+ 1 317.1747 -0.68
325.1791 C21H25O3+ 1 325.1798 -2.19
343.1897 C21H27O4+ 1 343.1904 -1.85
344.1942 C16H28N2O6+ 1 344.1942 0.14
361.2003 C21H29O5+ 1 361.201 -1.82
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
93.0699 8363.1 9
105.0698 20002.8 23
107.0854 11794.2 13
119.0855 10010.5 11
121.0647 69142 79
121.1012 5447.2 6
123.0803 9276.8 10
131.0856 7812.7 9
133.0647 3436.5 3
133.1009 4552.2 5
135.0802 26344.8 30
135.1167 16582.2 19
137.0962 6898.1 7
139.0751 21027.4 24
143.0857 3240.4 3
145.1009 32490.9 37
147.0803 22042.4 25
147.1166 3397.9 3
149.0961 7291.4 8
153.0906 5329 6
157.101 5796.3 6
158.1539 4081.1 4
159.0803 6218.9 7
159.1165 3756.4 4
161.0959 15535.5 17
163.1115 476697.3 551
165.0906 3628 4
165.1277 3004.4 3
171.0802 6249.3 7
171.1169 9792.8 11
173.0958 8798.8 10
175.1112 4840 5
177.0903 3565 4
181.1008 4496.2 5
183.1169 4598.7 5
185.0957 4772 5
187.1115 5648.7 6
189.0905 8316.2 9
189.127 5942.8 6
191.1058 5891.3 6
197.1327 2743.8 3
199.1112 8886.8 10
201.1269 5268.9 6
207.1018 4585.4 5
207.1162 4091.7 4
211.1111 5128.4 5
213.1275 3912.8 4
215.1424 2413.5 2
217.1217 3332.3 3
221.132 6422.4 7
223.1108 2798.6 3
223.1484 6165 7
225.1275 6202.7 7
227.1421 5357.4 6
229.1213 5694.6 6
237.1636 4002.1 4
239.1425 19232.6 22
239.1788 3763.2 4
241.1217 11397.3 13
241.1587 7846.5 9
243.1378 4102.5 4
243.1736 7288.7 8
247.148 6477.2 7
249.1642 4368.9 5
253.1576 4543.5 5
255.137 3778.1 4
255.174 6554.8 7
257.153 12261 14
257.1892 6569.5 7
263.1423 3634.9 4
265.1583 33175.9 38
267.1378 9414.1 10
267.174 37726.1 43
277.1574 4250 4
279.1737 13334.3 15
283.1688 48226.2 55
284.1765 2417.6 2
285.1842 32973.5 38
289.1587 5995.8 6
295.1683 15966 18
297.184 13986.9 16
299.1636 34594.7 39
301.1793 55148.8 63
307.1685 24727.6 28
313.1792 25235.1 29
315.1941 8439.2 9
317.1745 3248.5 3
325.1791 39779.4 45
343.1897 85944.4 99
344.1942 6063.4 7
361.2003 864079.8 999
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