ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_FB57
RECORD_TITLE: Corticosterone; 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 1032
CH$NAME: Corticosterone
CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.2144
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: CAS
50-22-6
CH$LINK: CHEBI
16827
CH$LINK: KEGG
C02140
CH$LINK: LIPIDMAPS
LMST02030186
CH$LINK: PUBCHEM
CID:5753
CH$LINK: INCHIKEY
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: CHEMSPIDER
5550
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-419
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$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 347.2226
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 124800
MS$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$SPLASH: splash10-006w-4900000000-d2fc493148b751c76219
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.85
77.0392 C6H5+ 1 77.0386 7.99
79.0539 C6H7+ 1 79.0542 -4.43
81.071 C6H9+ 1 81.0699 13.5
83.0487 C5H7O+ 1 83.0491 -4.85
91.054 C7H7+ 1 91.0542 -2.97
93.0705 C7H9+ 1 93.0699 6.26
95.0473 C6H7O+ 1 95.0491 -19.77
95.085 C7H11+ 1 95.0855 -5.25
97.0652 C6H9O+ 1 97.0648 4.53
103.0543 C8H7+ 1 103.0542 0.62
105.07 C8H9+ 1 105.0699 1.49
107.0492 C7H7O+ 1 107.0491 0.6
107.0856 C8H11+ 1 107.0855 0.54
108.0019 C9+ 1 107.9995 22.36
109.0642 C7H9O+ 1 109.0648 -5.29
111.0443 C6H7O2+ 1 111.0441 1.92
115.0516 C9H7+ 1 115.0542 -22.51
116.0623 C9H8+ 1 116.0621 1.95
117.0704 C9H9+ 1 117.0699 4.48
119.0851 C9H11+ 1 119.0855 -3.57
121.0649 C8H9O+ 1 121.0648 0.74
123.0436 C7H7O2+ 1 123.0441 -3.6
123.08 C8H11O+ 1 123.0804 -3.5
127.0537 C10H7+ 1 127.0542 -4.33
128.0621 C10H8+ 1 128.0621 0.06
129.0694 C10H9+ 1 129.0699 -3.41
129.2061 C3H29O4+ 1 129.206 0.83
130.0764 C10H10+ 1 130.0777 -9.78
131.0848 C10H11+ 1 131.0855 -5.59
133.0623 C9H9O+ 1 133.0648 -19.09
133.1033 C10H13+ 1 133.1012 16.18
135.0797 C9H11O+ 1 135.0804 -5.32
141.0702 C11H9+ 1 141.0699 2.61
142.0764 C11H10+ 1 142.0777 -9.5
143.0847 C11H11+ 1 143.0855 -5.68
145.0647 C10H9O+ 1 145.0648 -0.82
145.1014 C11H13+ 1 145.1012 1.48
147.0796 C10H11O+ 1 147.0804 -6.02
147.1152 C11H15+ 1 147.1168 -10.88
148.0875 C10H12O+ 1 148.0883 -5.39
149.0939 C10H13O+ 1 149.0961 -14.69
151.0543 C12H7+ 1 151.0542 0.63
154.0763 C12H10+ 1 154.0777 -9.3
155.0834 C12H11+ 1 155.0855 -13.8
156.0925 C12H12+ 1 156.0934 -5.59
157.101 C12H13+ 1 157.1012 -1.43
159.0783 C11H11O+ 1 159.0804 -13.31
159.1162 C12H15+ 1 159.1168 -3.72
161.0965 C11H13O+ 1 161.0961 2.31
163.1119 C11H15O+ 1 163.1117 1
165.0686 C13H9+ 1 165.0699 -7.94
166.0744 C13H10+ 1 166.0777 -19.71
167.0879 C13H11+ 1 167.0855 14.36
168.0965 C13H12+ 1 168.0934 19.02
169.101 C13H13+ 1 169.1012 -1.18
170.1107 C13H14+ 1 170.109 10.17
171.081 C12H11O+ 1 171.0804 3.06
171.1157 C13H15+ 1 171.1168 -6.84
173.1302 C13H17+ 1 173.1325 -13.18
175.1102 C12H15O+ 1 175.1117 -8.89
177.1247 C12H17O+ 1 177.1274 -15.07
178.0786 C14H10+ 1 178.0777 5.13
181.0998 C14H13+ 1 181.1012 -7.82
182.1063 C14H14+ 1 182.109 -14.67
183.115 C14H15+ 1 183.1168 -10.17
185.1334 C14H17+ 1 185.1325 4.77
187.1106 C13H15O+ 1 187.1117 -6.2
189.1249 C13H17O+ 1 189.1274 -13.09
193.1009 C15H13+ 1 193.1012 -1.61
194.106 C15H14+ 1 194.109 -15.69
196.1252 C15H16+ 1 196.1247 2.99
197.0945 C14H13O+ 1 197.0961 -7.92
197.1307 C15H17+ 1 197.1325 -9.01
200.1188 C14H16O+ 1 200.1196 -3.96
201.1266 C14H17O+ 1 201.1274 -3.89
205.0988 C16H13+ 1 205.1012 -11.75
207.1141 C16H15+ 1 207.1168 -13.06
208.1235 C16H16+ 1 208.1247 -5.44
209.133 C16H17+ 1 209.1325 2.62
211.1458 C16H19+ 1 211.1481 -11.04
219.1172 C17H15+ 1 219.1168 1.79
221.1346 C17H17+ 1 221.1325 9.61
223.1088 C16H15O+ 1 223.1117 -13.27
223.1484 C17H19+ 1 223.1481 1.14
227.1377 C16H19O+ 1 227.143 -23.72
233.1321 C18H17+ 1 233.1325 -1.62
234.1381 C18H18+ 1 234.1403 -9.26
238.1925 C15H26O2+ 1 238.1927 -0.88
251.1826 C19H23+ 1 251.1794 12.78
255.1747 C18H23O+ 1 255.1743 1.31
256.1784 C18H24O+ 1 256.1822 -14.86
266.2001 C20H26+ 1 266.2029 -10.55
283.1723 C19H23O2+ 1 283.1693 10.58
299.1651 C19H23O3+ 1 299.1642 3.23
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
71.0491 157.1 73
77.0392 856.8 399
79.0539 1524.9 710
81.071 592.6 276
83.0487 1207.5 562
91.054 2144.2 999
93.0705 1781.6 830
95.0473 103.5 48
95.085 1648.5 768
97.0652 1753.7 817
103.0543 56.6 26
105.07 1942.5 905
107.0492 92.3 42
107.0856 286.1 133
108.0019 76.8 35
109.0642 290.4 135
111.0443 96.5 44
115.0516 372 173
116.0623 690.9 321
117.0704 342.5 159
119.0851 1106.5 515
121.0649 1585 738
123.0436 197.8 92
123.08 1336 622
127.0537 69 32
128.0621 665.5 310
129.0694 696.3 324
129.2061 41 19
130.0764 309.5 144
131.0848 733.5 341
133.0623 261 121
133.1033 427 198
135.0797 432.1 201
141.0702 234.7 109
142.0764 533 248
143.0847 1007.9 469
145.0647 205.3 95
145.1014 1148.7 535
147.0796 331.9 154
147.1152 418.7 195
148.0875 382.1 178
149.0939 197.1 91
151.0543 74.8 34
154.0763 474.2 220
155.0834 227 105
156.0925 154.7 72
157.101 570.9 265
159.0783 149.2 69
159.1162 208.4 97
161.0965 272.2 126
163.1119 343.8 160
165.0686 335 156
166.0744 154.4 71
167.0879 69.6 32
168.0965 314 146
169.101 231.2 107
170.1107 143.2 66
171.081 21.3 9
171.1157 258.6 120
173.1302 24 11
175.1102 214.2 99
177.1247 179.8 83
178.0786 148.8 69
181.0998 575.8 268
182.1063 93.5 43
183.115 88.6 41
185.1334 68 31
187.1106 112.2 52
189.1249 88.6 41
193.1009 254.4 118
194.106 66.3 30
196.1252 43.3 20
197.0945 48.2 22
197.1307 223.1 103
200.1188 211 98
201.1266 86 40
205.0988 117.9 54
207.1141 119.1 55
208.1235 75.5 35
209.133 79.5 37
211.1458 126.5 58
219.1172 123.4 57
221.1346 69.6 32
223.1088 231.9 108
223.1484 41 19
227.1377 43.1 20
233.1321 67.7 31
234.1381 78.1 36
238.1925 65.2 30
251.1826 52.6 24
255.1747 48 22
256.1784 84.3 39
266.2001 87.2 40
283.1723 170.1 79
299.1651 74.3 34
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