ACCESSION: MSBNK-Antwerp_Univ-METOX_N103309_FB57
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1247
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min
AC$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 437.1943
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 63622
MS$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$SPLASH: splash10-0c2c-3910000000-53bcf62775eafdf47f1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.96
79.0536 C6H7+ 1 79.0542 -7.33
81.0708 C6H9+ 1 81.0699 10.98
83.0489 C5H7O+ 1 83.0491 -2.59
84.0797 C2H12O3+ 1 84.0781 19.04
88.0733 CH12O4+ 1 88.073 2.95
91.0542 C7H7+ 1 91.0542 -0.81
91.2057 C4H27O+ 1 91.2056 0.73
93.0691 C7H9+ 1 93.0699 -8.18
95.0496 C6H7O+ 1 95.0491 4.39
95.0854 C7H11+ 1 95.0855 -1.6
97.0649 C6H9O+ 1 97.0648 0.96
103.053 C8H7+ 1 103.0542 -11.56
105.0701 C8H9+ 1 105.0699 2.49
107.0498 C7H7O+ 1 107.0491 5.97
107.0861 C8H11+ 1 107.0855 5.22
111.078 C7H11O+ 1 111.0804 -22.37
116.0628 C9H8+ 1 116.0621 6.55
117.069 C9H9+ 1 117.0699 -7.44
119.0851 C9H11+ 1 119.0855 -3.34
120.0911 C9H12+ 1 120.0934 -18.76
121.0639 C8H9O+ 1 121.0648 -7.05
121.1026 C9H13+ 1 121.1012 11.64
123.0809 C8H11O+ 1 123.0804 3.75
128.061 C10H8+ 1 128.0621 -8.57
129.0711 C10H9+ 1 129.0699 9.54
130.0754 C10H10+ 1 130.0777 -17.99
131.0843 C10H11+ 1 131.0855 -9.24
133.0616 C9H9O+ 1 133.0648 -24.03
133.1002 C10H13+ 1 133.1012 -7.03
134.0723 C9H10O+ 1 134.0726 -2.01
135.0806 C9H11O+ 1 135.0804 0.9
135.1158 C10H15+ 1 135.1168 -7.68
142.0816 C4H14O5+ 1 142.0836 -13.88
143.0839 C11H11+ 1 143.0855 -11.64
145.0617 C10H9O+ 1 145.0648 -21.41
145.1023 C11H13+ 1 145.1012 7.89
146.074 C10H10O+ 1 146.0726 9.41
147.0806 C10H11O+ 1 147.0804 1.19
147.1139 C11H15+ 1 147.1168 -19.81
157.0975 C12H13+ 1 157.1012 -23.55
163.1108 C11H15O+ 1 163.1117 -5.78
166.0792 C13H10+ 1 166.0777 9.32
167.0851 C13H11+ 1 167.0855 -2.55
169.1019 C13H13+ 1 169.1012 4.38
171.1149 C13H15+ 1 171.1168 -11.08
172.0863 C12H12O+ 1 172.0883 -11.52
175.0715 C11H11O2+ 1 175.0754 -22.3
181.065 C13H9O+ 1 181.0648 1.37
184.1228 C14H16+ 1 184.1247 -10.19
190.0957 C12H14O2+ 1 190.0988 -16.24
194.1051 C15H14+ 1 194.109 -19.94
197.0933 C14H13O+ 1 197.0961 -14.33
198.0698 C13H10O2+ 1 198.0675 11.22
199.1479 C15H19+ 1 199.1481 -1.21
203.0899 C9H15O5+ 2 203.0914 -7.53
204.0919 C16H12+ 1 204.0934 -7.16
218.1109 C17H14+ 2 218.109 8.82
222.1387 C17H18+ 1 222.1403 -7.17
228.1474 C16H20O+ 1 228.1509 -15.13
231.1188 C18H15+ 2 231.1168 8.71
232.1069 C14H16O3+ 1 232.1094 -10.79
234.1026 C17H14O+ 1 234.1039 -5.78
237.1252 C17H17O+ 1 237.1274 -9.43
237.1649 C18H21+ 2 237.1638 4.69
239.1441 C17H19O+ 1 239.143 4.28
241.1546 C17H21O+ 1 241.1587 -17.16
243.1392 C16H19O2+ 1 243.138 4.92
251.1376 C18H19O+ 1 251.143 -21.73
259.1107 C19H15O+ 1 259.1117 -3.94
260.1204 C19H16O+ 1 260.1196 3.35
264.1457 C19H20O+ 1 264.1509 -19.55
269.1508 C18H21O2+ 1 269.1536 -10.49
299.1605 C19H23O3+ 1 299.1642 -12.13
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
77.0385 382.1 273
79.0536 775.2 555
81.0708 309.1 221
83.0489 102 73
84.0797 267.7 191
88.0733 136.2 97
91.0542 581.3 416
91.2057 58.1 41
93.0691 695.5 498
95.0496 158.2 113
95.0854 296.4 212
97.0649 658.5 472
103.053 236.6 169
105.0701 1393.6 999
107.0498 145 103
107.0861 477.2 342
111.078 149.8 107
116.0628 150.7 108
117.069 214.4 153
119.0851 315.1 225
120.0911 62.9 45
121.0639 1168.5 837
121.1026 274.3 196
123.0809 476.3 341
128.061 516.3 370
129.0711 468.5 335
130.0754 62.8 44
131.0843 306 219
133.0616 269 192
133.1002 397.8 285
134.0723 150.1 107
135.0806 168.3 120
135.1158 266.6 191
142.0816 127 91
143.0839 91.7 65
145.0617 94.8 67
145.1023 327.9 235
146.074 21 15
147.0806 363.2 260
147.1139 129.2 92
157.0975 126.4 90
163.1108 939.6 673
166.0792 97.4 69
167.0851 267 191
169.1019 80.1 57
171.1149 284.4 203
172.0863 53.7 38
175.0715 35.1 25
181.065 200.1 143
184.1228 127.5 91
190.0957 88.9 63
194.1051 72.9 52
197.0933 207.9 149
198.0698 75 53
199.1479 94.6 67
203.0899 134.9 96
204.0919 40.5 29
218.1109 115.4 82
222.1387 48 34
228.1474 46.7 33
231.1188 174.6 125
232.1069 73.3 52
234.1026 49.2 35
237.1252 78.3 56
237.1649 48 34
239.1441 172 123
241.1546 65.4 46
243.1392 201.2 144
251.1376 109.7 78
259.1107 113.3 81
260.1204 91.6 65
264.1457 59.7 42
269.1508 19.3 13
299.1605 71.2 51
//
