ACCESSION: MSBNK-Antwerp_Univ-METOX_N103309_EF88
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1033
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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
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
D07749
CH$LINK: LIPIDMAPS
LMST02030090
CH$LINK: PUBCHEM
CID:222786
CH$LINK: INCHIKEY
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
193441
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-363
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 415.2123
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71025
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-03di-1921000000-45e05e84ccd766855067
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0535 C7H7+ 1 91.0542 -7.6
93.0686 C7H9+ 1 93.0699 -13.33
95.0834 C7H11+ 1 95.0855 -22.56
97.0642 C6H9O+ 1 97.0648 -6.17
105.0697 C8H9+ 1 105.0699 -1.72
107.0833 C8H11+ 1 107.0855 -20.97
119.085 C9H11+ 1 119.0855 -4.29
121.0633 C8H9O+ 1 121.0648 -12.18
123.0795 C8H11O+ 1 123.0804 -7.99
131.0844 C10H11+ 1 131.0855 -8.48
133.1001 C10H13+ 1 133.1012 -8.24
135.081 C9H11O+ 1 135.0804 4.41
135.1167 C10H15+ 1 135.1168 -1.15
137.0939 C9H13O+ 1 137.0961 -15.73
139.0762 C8H11O2+ 1 139.0754 6.15
143.0846 C11H11+ 1 143.0855 -6.29
145.0991 C11H13+ 1 145.1012 -14.16
146.1118 C11H14+ 2 146.109 19.14
147.0788 C10H11O+ 1 147.0804 -10.93
147.1149 C11H15+ 1 147.1168 -12.91
148.0851 C10H12O+ 1 148.0883 -21.7
151.0748 C9H11O2+ 1 151.0754 -3.95
151.1099 C10H15O+ 1 151.1117 -11.95
153.0914 C9H13O2+ 1 153.091 2.75
155.0873 C12H11+ 1 155.0855 11.69
157.0998 C12H13+ 1 157.1012 -8.46
159.081 C11H11O+ 1 159.0804 3.26
161.0976 C11H13O+ 1 161.0961 9.45
163.1109 C11H15O+ 1 163.1117 -5.16
167.0842 C13H11+ 1 167.0855 -7.99
169.0994 C13H13+ 1 169.1012 -10.23
173.0964 C12H13O+ 1 173.0961 1.66
175.1148 C12H15O+ 1 175.1117 17.3
181.0986 C14H13+ 1 181.1012 -14.35
183.1152 C14H15+ 1 183.1168 -8.96
185.0946 C13H13O+ 1 185.0961 -8.26
189.089 C12H13O2+ 1 189.091 -10.45
190.0982 C12H14O2+ 1 190.0988 -3.43
191.1059 C12H15O2+ 1 191.1067 -3.83
195.116 C15H15+ 1 195.1168 -4.12
197.2138 C10H29O3+ 1 197.2111 13.64
199.1119 C14H15O+ 1 199.1117 0.81
205.1183 C13H17O2+ 1 205.1223 -19.4
217.0848 C13H13O3+ 1 217.0859 -5.29
222.1357 C17H18+ 1 222.1403 -20.74
223.1114 C16H15O+ 1 223.1117 -1.65
225.1271 C16H17O+ 1 225.1274 -1.25
227.1476 C16H19O+ 1 227.143 20.14
236.1162 C17H16O+ 1 236.1196 -14.22
237.1644 C18H21+ 2 237.1638 2.64
239.1428 C17H19O+ 1 239.143 -1.15
239.1801 C18H23+ 2 239.1794 2.99
241.1258 C16H17O2+ 1 241.1223 14.54
243.1393 C16H19O2+ 1 243.138 5.61
249.1635 C19H21+ 2 249.1638 -1.02
257.1534 C17H21O2+ 1 257.1536 -0.88
258.1606 C17H22O2+ 1 258.1614 -3.35
260.1538 C20H20+ 1 260.156 -8.09
261.1477 C16H21O3+ 1 261.1485 -3.1
265.1575 C19H21O+ 1 265.1587 -4.34
269.1526 C18H21O2+ 1 269.1536 -3.91
279.1743 C20H23O+ 1 279.1743 -0.19
283.1675 C19H23O2+ 1 283.1693 -6.36
284.1753 C19H24O2+ 1 284.1771 -6.27
285.1835 C19H25O2+ 1 285.1849 -5.1
294.1629 C20H22O2+ 1 294.1614 4.86
295.1666 C20H23O2+ 1 295.1693 -8.85
297.1849 C20H25O2+ 1 297.1849 -0.03
299.1663 C19H23O3+ 1 299.1642 7.22
301.1803 C19H25O3+ 1 301.1798 1.48
302.1828 C19H26O3+ 1 302.1876 -15.93
303.1563 C18H23O4+ 1 303.1591 -9.21
307.1712 C21H23O2+ 1 307.1693 6.26
313.1776 C20H25O3+ 1 313.1798 -6.97
326.1849 C21H26O3+ 1 326.1876 -8.27
343.1875 C21H27O4+ 1 343.1904 -8.4
361.2014 C21H29O5+ 1 361.201 1.28
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
91.0535 218.3 73
93.0686 321.7 107
95.0834 45.2 15
97.0642 681.3 228
105.0697 323.6 108
107.0833 86 28
119.085 377.5 126
121.0633 998 334
123.0795 191.4 64
131.0844 537.8 180
133.1001 18.2 6
135.081 156.8 52
135.1167 442 148
137.0939 117.8 39
139.0762 205 68
143.0846 223.9 75
145.0991 773 259
146.1118 224.4 75
147.0788 173.5 58
147.1149 99.1 33
148.0851 85.6 28
151.0748 97.1 32
151.1099 64.6 21
153.0914 27.1 9
155.0873 218.8 73
157.0998 128.4 43
159.081 316.1 105
161.0976 426.3 142
163.1109 2981.1 999
167.0842 195.7 65
169.0994 236.7 79
173.0964 86.6 29
175.1148 36.6 12
181.0986 100.9 33
183.1152 208.4 69
185.0946 43.2 14
189.089 64.2 21
190.0982 180 60
191.1059 52 17
195.116 318 106
197.2138 36.3 12
199.1119 213.3 71
205.1183 37 12
217.0848 148.1 49
222.1357 60.5 20
223.1114 119.6 40
225.1271 26 8
227.1476 173.4 58
236.1162 49.1 16
237.1644 53 17
239.1428 246.5 82
239.1801 71.7 24
241.1258 117.3 39
243.1393 155.5 52
249.1635 218.3 73
257.1534 154.8 51
258.1606 100.2 33
260.1538 25.3 8
261.1477 63.6 21
265.1575 489.2 163
269.1526 150.4 50
279.1743 246.4 82
283.1675 109.2 36
284.1753 113 37
285.1835 130 43
294.1629 125.2 41
295.1666 47.2 15
297.1849 213.9 71
299.1663 156.2 52
301.1803 45 15
302.1828 140 46
303.1563 62.2 20
307.1712 319.9 107
313.1776 190.9 63
326.1849 110.1 36
343.1875 218.3 73
361.2014 1169.7 391
//
