ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_F638
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1009
AC$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 347.2228
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 165850
MS$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$SPLASH: splash10-0002-1859000000-9e9c444a8cb5b1c914e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0475 C4H7O+ 1 71.0491 -23.1
77.0368 C6H5+ 1 77.0386 -22.72
79.053 C6H7+ 1 79.0542 -15.06
83.0492 C5H7O+ 1 83.0491 1.01
85.0647 C5H9O+ 1 85.0648 -0.53
87.0446 C4H7O2+ 1 87.0441 6.69
89.0587 C4H9O2+ 1 89.0597 -11.28
91.0534 C7H7+ 1 91.0542 -8.9
93.0709 C7H9+ 1 93.0699 11.32
95.0862 C7H11+ 1 95.0855 6.58
97.0644 C6H9O+ 1 97.0648 -4.1
105.0689 C8H9+ 1 105.0699 -9.53
107.0472 C7H7O+ 1 107.0491 -18.57
107.0864 C8H11+ 1 107.0855 8.12
109.0652 C7H9O+ 1 109.0648 3.87
111.0431 C6H7O2+ 1 111.0441 -8.92
111.0797 C7H11O+ 1 111.0804 -7.04
119.0858 C9H11+ 1 119.0855 2.14
121.065 C8H9O+ 1 121.0648 2.12
123.0803 C8H11O+ 1 123.0804 -1.19
123.1163 C9H15+ 1 123.1168 -4.52
131.085 C10H11+ 1 131.0855 -3.89
133.0992 C10H13+ 1 133.1012 -14.48
135.0806 C9H11O+ 1 135.0804 1
135.1166 C10H15+ 1 135.1168 -1.4
137.0955 C9H13O+ 1 137.0961 -4.47
139.0733 C8H11O2+ 1 139.0754 -15.03
143.0866 C11H11+ 1 143.0855 7.62
145.0998 C11H13+ 1 145.1012 -9.18
146.1082 C11H14+ 1 146.109 -5.43
147.0801 C10H11O+ 1 147.0804 -2.22
147.1181 C11H15+ 1 147.1168 8.77
149.0957 C10H13O+ 1 149.0961 -2.35
152.0609 C12H8+ 1 152.0621 -7.27
153.0899 C9H13O2+ 1 153.091 -7.12
155.0836 C12H11+ 1 155.0855 -12.32
156.0961 C12H12+ 1 156.0934 17.8
157.1007 C12H13+ 1 157.1012 -3.07
159.1157 C12H15+ 1 159.1168 -7.21
161.0952 C11H13O+ 1 161.0961 -5.28
163.1131 C11H15O+ 1 163.1117 8.19
165.0903 C10H13O2+ 1 165.091 -4.13
169.1025 C13H13+ 1 169.1012 7.98
170.1061 C13H14+ 1 170.109 -17.27
171.1161 C13H15+ 1 171.1168 -4.5
173.0947 C12H13O+ 1 173.0961 -8.16
173.1317 C13H17+ 1 173.1325 -4.65
175.1115 C12H15O+ 1 175.1117 -1.42
175.1466 C13H19+ 1 175.1481 -8.86
177.1274 C12H17O+ 1 177.1274 0.21
179.0812 C14H11+ 1 179.0855 -24.35
179.1045 C11H15O2+ 1 179.1067 -12.1
185.0962 C13H13O+ 1 185.0961 0.34
185.1327 C14H17+ 1 185.1325 1.46
186.0638 C12H10O2+ 1 186.0675 -19.96
187.1107 C13H15O+ 1 187.1117 -5.46
187.1475 C14H19+ 1 187.1481 -3.33
189.0895 C12H13O2+ 1 189.091 -7.77
189.1275 C13H17O+ 1 189.1274 0.35
189.1657 C14H21+ 1 189.1638 10.04
190.078 C15H10+ 1 190.0777 1.45
191.1417 C13H19O+ 1 191.143 -6.89
195.1195 C15H15+ 1 195.1168 13.8
195.1388 C12H19O2+ 1 195.138 4.56
197.1318 C15H17+ 1 197.1325 -3.32
199.1101 C14H15O+ 1 199.1117 -8.28
207.1171 C16H15+ 1 207.1168 1.49
207.1411 C13H19O2+ 1 207.138 15.36
209.1341 C16H17+ 1 209.1325 7.59
211.1099 C15H15O+ 1 211.1117 -8.66
211.1491 C16H19+ 1 211.1481 4.78
212.1149 C15H16O+ 1 212.1196 -21.87
212.1528 C16H20+ 1 212.156 -14.93
213.1284 C15H17O+ 1 213.1274 4.94
213.1641 C16H21+ 1 213.1638 1.48
215.1422 C15H19O+ 1 215.143 -3.93
219.1403 C14H19O2+ 1 219.138 10.82
223.149 C17H19+ 1 223.1481 3.94
225.1266 C16H17O+ 1 225.1274 -3.53
225.1604 C17H21+ 1 225.1638 -15.01
227.1407 C16H19O+ 1 227.143 -10.27
229.1571 C16H21O+ 1 229.1587 -6.77
233.1559 C15H21O2+ 1 233.1536 9.79
235.1484 C18H19+ 1 235.1481 1.12
236.1167 C17H16O+ 1 236.1196 -12.35
237.1259 C17H17O+ 1 237.1274 -6.36
239.1383 C17H19O+ 1 239.143 -19.67
241.1037 C19H13+ 1 241.1012 10.35
241.1581 C17H21O+ 1 241.1587 -2.52
243.1736 C17H23O+ 1 243.1743 -2.85
244.1728 C13H24O4+ 1 244.1669 24
245.1523 C16H21O2+ 1 245.1536 -5.37
247.1478 C19H19+ 1 247.1481 -1.33
249.1596 C19H21+ 1 249.1638 -16.93
251.145 C18H19O+ 1 251.143 7.89
251.1792 C19H23+ 1 251.1794 -1.03
252.1852 C19H24+ 1 252.1873 -8.09
253.1592 C18H21O+ 1 253.1587 2.1
253.1907 C19H25+ 1 253.1951 -17.33
258.1388 C20H18+ 1 258.1403 -5.89
259.1695 C17H23O2+ 1 259.1693 0.83
265.1622 C19H21O+ 1 265.1587 13.16
265.1932 C20H25+ 1 265.1951 -7.19
266.1995 C20H26+ 1 266.2029 -12.83
267.1751 C19H23O+ 1 267.1743 2.89
268.1792 C19H24O+ 1 268.1822 -11.12
269.1572 C18H21O2+ 1 269.1536 13.5
269.19 C19H25O+ 1 269.19 0.21
270.1934 C19H26O+ 1 270.1978 -16.48
271.2053 C19H27O+ 1 271.2056 -1.14
275.1796 C21H23+ 1 275.1794 0.46
276.1822 C21H24+ 1 276.1873 -18.24
277.1754 C17H25O3+ 1 277.1798 -15.87
281.1893 C20H25O+ 1 281.19 -2.56
283.1305 C18H19O3+ 1 283.1329 -8.53
283.1723 C19H23O2+ 1 283.1693 10.84
285.1835 C19H25O2+ 1 285.1849 -5.03
287.1999 C19H27O2+ 1 287.2006 -2.4
289.1732 C18H25O3+ 1 289.1798 -23.05
293.1898 C21H25O+ 1 293.19 -0.77
294.1951 C21H26O+ 1 294.1978 -9.25
299.1998 C20H27O2+ 1 299.2006 -2.47
311.2003 C21H27O2+ 1 311.2006 -0.93
312.2044 C21H28O2+ 1 312.2084 -12.62
315.1931 C20H27O3+ 1 315.1955 -7.46
329.2111 C21H29O3+ 1 329.2111 -0.11
347.2215 C21H31O4+ 1 347.2217 -0.62
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
71.0475 123.7 11
77.0368 49 4
79.053 222.4 21
83.0492 422.4 40
85.0647 87.3 8
87.0446 244.3 23
89.0587 164.6 15
91.0534 220.1 21
93.0709 68.2 6
95.0862 625.8 60
97.0644 822.4 79
105.0689 561.9 54
107.0472 138.2 13
107.0864 201.1 19
109.0652 410.6 39
111.0431 243 23
111.0797 101.1 9
119.0858 270.4 26
121.065 1565 151
123.0803 722.5 70
123.1163 169.7 16
131.085 403.9 39
133.0992 222 21
135.0806 888 86
135.1166 352.4 34
137.0955 315.4 30
139.0733 27.4 2
143.0866 240.8 23
145.0998 603.5 58
146.1082 33.9 3
147.0801 197.6 19
147.1181 366.4 35
149.0957 91.3 8
152.0609 68.3 6
153.0899 268.1 26
155.0836 266.4 25
156.0961 126.4 12
157.1007 363.4 35
159.1157 592 57
161.0952 397.6 38
163.1131 434.7 42
165.0903 51.1 4
169.1025 343.5 33
170.1061 188.3 18
171.1161 296 28
173.0947 163.8 15
173.1317 178.1 17
175.1115 94.7 9
175.1466 324.9 31
177.1274 139.7 13
179.0812 130 12
179.1045 300.3 29
185.0962 96.9 9
185.1327 285.8 27
186.0638 61.6 5
187.1107 236.1 22
187.1475 222.2 21
189.0895 176.9 17
189.1275 424.6 41
189.1657 51.7 5
190.078 185.4 17
191.1417 126.9 12
195.1195 56 5
195.1388 165.2 16
197.1318 263.5 25
199.1101 312.7 30
207.1171 55.5 5
207.1411 118 11
209.1341 154.1 14
211.1099 96.6 9
211.1491 912.2 88
212.1149 127.9 12
212.1528 34.8 3
213.1284 169 16
213.1641 176.3 17
215.1422 175.2 16
219.1403 83.1 8
223.149 210.2 20
225.1266 157 15
225.1604 144.6 14
227.1407 242.4 23
229.1571 207.2 20
233.1559 104.4 10
235.1484 277.2 26
236.1167 132.3 12
237.1259 276.7 26
239.1383 57 5
241.1037 81.4 7
241.1581 437.4 42
243.1736 251.9 24
244.1728 119.1 11
245.1523 111.2 10
247.1478 35 3
249.1596 73.8 7
251.145 108.4 10
251.1792 464.7 45
252.1852 46.1 4
253.1592 163.1 15
253.1907 55.1 5
258.1388 96.4 9
259.1695 73.4 7
265.1622 185.2 17
265.1932 181 17
266.1995 103.9 10
267.1751 374.3 36
268.1792 36.7 3
269.1572 51.6 5
269.19 599.4 58
270.1934 71 6
271.2053 80 7
275.1796 319.6 30
276.1822 65.8 6
277.1754 125.8 12
281.1893 438.2 42
283.1305 67.9 6
283.1723 114.2 11
285.1835 93 9
287.1999 119.7 11
289.1732 68.1 6
293.1898 1753.4 170
294.1951 335 32
299.1998 296.8 28
311.2003 1668.9 161
312.2044 147 14
315.1931 258.7 25
329.2111 5002 485
347.2215 10298.9 999
//
