ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_EF88
RECORD_TITLE: Corticosterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1115
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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 347.2222
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 160219
MS$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$SPLASH: splash10-00dj-1930000000-042c37fc4e1c49d93b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0481 C4H7O+ 1 71.0491 -14.29
77.0374 C6H5+ 1 77.0386 -14.79
79.0535 C6H7+ 1 79.0542 -8.7
81.0697 C6H9+ 1 81.0699 -2.75
83.05 C5H7O+ 1 83.0491 9.86
83.0844 C6H11+ 1 83.0855 -12.97
87.0441 C4H7O2+ 1 87.0441 0.52
93.0695 C7H9+ 1 93.0699 -4.14
95.0853 C7H11+ 1 95.0855 -1.94
97.0642 C6H9O+ 1 97.0648 -6.27
101.0606 C5H9O2+ 1 101.0597 8.97
103.0521 C8H7+ 1 103.0542 -20.16
105.0696 C8H9+ 1 105.0699 -2.51
107.0857 C8H11+ 1 107.0855 1.59
109.0635 C7H9O+ 1 109.0648 -12.28
113.0584 C6H9O2+ 1 113.0597 -11.79
115.0556 C9H7+ 1 115.0542 11.7
117.0688 C9H9+ 1 117.0699 -9.47
119.0853 C9H11+ 1 119.0855 -1.6
121.0642 C8H9O+ 1 121.0648 -4.62
123.0792 C8H11O+ 1 123.0804 -10.16
128.0611 C10H8+ 1 128.0621 -7.35
129.0679 C10H9+ 1 129.0699 -14.96
129.0896 C7H13O2+ 1 129.091 -10.54
131.0865 C10H11+ 1 131.0855 7.54
133.0999 C10H13+ 1 133.1012 -9.52
135.0797 C9H11O+ 1 135.0804 -5.12
135.1142 C10H15+ 1 135.1168 -19.47
137.0958 C9H13O+ 1 137.0961 -2.39
139.1111 C9H15O+ 1 139.1117 -4.27
141.0699 C11H9+ 1 141.0699 0.39
143.0843 C11H11+ 1 143.0855 -8.42
144.0902 C11H12+ 1 144.0934 -22.02
145.0671 C10H9O+ 1 145.0648 15.6
145.0997 C11H13+ 1 145.1012 -10.12
146.1067 C11H14+ 1 146.109 -16.03
147.08 C10H11O+ 1 147.0804 -3.12
147.1164 C11H15+ 1 147.1168 -3.16
149.0925 C10H13O+ 1 149.0961 -24.41
152.0598 C12H8+ 1 152.0621 -14.73
153.0664 C12H9+ 1 153.0699 -22.88
153.0909 C9H13O2+ 1 153.091 -0.59
155.085 C12H11+ 1 155.0855 -3.3
157.1016 C12H13+ 1 157.1012 2.63
158.1074 C12H14+ 1 158.109 -10.23
159.0797 C11H11O+ 1 159.0804 -4.45
159.1147 C12H15+ 1 159.1168 -13.26
161.095 C11H13O+ 1 161.0961 -6.51
161.1301 C12H17+ 1 161.1325 -14.52
163.1101 C11H15O+ 1 163.1117 -10.17
165.0686 C13H9+ 1 165.0699 -7.74
169.1006 C13H13+ 1 169.1012 -3.32
171.116 C13H15+ 1 171.1168 -5
173.0946 C12H13O+ 1 173.0961 -8.83
175.1103 C12H15O+ 1 175.1117 -8.5
175.1485 C13H19+ 1 175.1481 2.14
176.119 C12H16O+ 1 176.1196 -3.32
177.1237 C12H17O+ 1 177.1274 -21.04
181.0991 C14H13+ 1 181.1012 -11.42
182.0743 C13H10O+ 1 182.0726 9
182.105 C14H14+ 1 182.109 -22.03
183.1156 C14H15+ 1 183.1168 -6.74
185.1281 C14H17+ 1 185.1325 -23.44
187.1104 C13H15O+ 1 187.1117 -7.27
187.1461 C14H19+ 1 187.1481 -10.92
189.1265 C13H17O+ 1 189.1274 -4.63
193.119 C12H17O2+ 1 193.1223 -17.31
195.1126 C15H15+ 1 195.1168 -21.43
197.1325 C15H17+ 1 197.1325 0.28
199.1124 C14H15O+ 1 199.1117 3.09
201.1243 C14H17O+ 1 201.1274 -15.51
201.1623 C15H21+ 1 201.1638 -7.39
202.1325 C14H18O+ 1 202.1352 -13.5
203.1059 C13H15O2+ 1 203.1067 -3.7
207.112 C16H15+ 1 207.1168 -23.33
207.139 C13H19O2+ 1 207.138 5.19
209.1317 C16H17+ 1 209.1325 -3.52
211.1115 C15H15O+ 1 211.1117 -1.17
211.1437 C16H19+ 1 211.1481 -20.92
215.1426 C15H19O+ 1 215.143 -2.17
216.1462 C15H20O+ 1 216.1509 -21.54
220.1243 C17H16+ 1 220.1247 -1.62
221.1337 C17H17+ 1 221.1325 5.36
223.1123 C16H15O+ 1 223.1117 2.39
223.1443 C17H19+ 1 223.1481 -17.08
225.1642 C17H21+ 1 225.1638 1.73
226.171 C17H22+ 1 226.1716 -2.44
227.1408 C16H19O+ 1 227.143 -9.77
227.18 C17H23+ 1 227.1794 2.71
229.1559 C16H21O+ 1 229.1587 -12.02
232.1218 C18H16+ 1 232.1247 -12.31
233.1329 C18H17+ 1 233.1325 1.8
235.1466 C18H19+ 1 235.1481 -6.37
237.1589 C18H21+ 1 237.1638 -20.41
238.1612 C14H22O3+ 1 238.1563 20.45
239.1387 C17H19O+ 1 239.143 -17.99
241.1577 C17H21O+ 1 241.1587 -4.24
241.1942 C18H25+ 1 241.1951 -3.52
243.174 C17H23O+ 1 243.1743 -1.49
245.1489 C16H21O2+ 1 245.1536 -19.1
247.1465 C19H19+ 1 247.1481 -6.52
249.1612 C19H21+ 1 249.1638 -10.45
250.1699 C19H22+ 1 250.1716 -6.75
251.1756 C19H23+ 1 251.1794 -15.14
252.1514 C18H20O+ 1 252.1509 2.01
252.1875 C19H24+ 1 252.1873 1.11
253.1564 C18H21O+ 1 253.1587 -8.95
253.1904 C19H25+ 1 253.1951 -18.45
255.1747 C18H23O+ 1 255.1743 1.47
263.1772 C20H23+ 1 263.1794 -8.64
265.1569 C19H21O+ 1 265.1587 -6.76
265.1937 C20H25+ 1 265.1951 -5.26
266.1056 C21H14+ 1 266.109 -12.74
267.1755 C19H23O+ 1 267.1743 4.44
269.1562 C18H21O2+ 1 269.1536 9.74
269.1931 C19H25O+ 1 269.19 11.7
271.1668 C18H23O2+ 1 271.1693 -9.08
271.2031 C19H27O+ 1 271.2056 -9.52
272.1731 C18H24O2+ 1 272.1771 -14.79
275.1774 C21H23+ 1 275.1794 -7.41
276.1847 C21H24+ 1 276.1873 -9.07
281.1952 C20H25O+ 1 281.19 18.52
283.203 C20H27O+ 1 283.2056 -9.35
285.1919 C19H25O2+ 1 285.1849 24.49
287.2006 C19H27O2+ 1 287.2006 0.23
293.1909 C21H25O+ 1 293.19 3.23
294.1896 C17H26O4+ 1 294.1826 23.91
299.167 C19H23O3+ 1 299.1642 9.51
299.1982 C20H27O2+ 1 299.2006 -7.88
311.2002 C21H27O2+ 1 311.2006 -1.06
329.2107 C21H29O3+ 1 329.2111 -1.38
347.2223 C21H31O4+ 1 347.2217 1.7
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
71.0481 275 69
77.0374 154.9 38
79.0535 706.5 177
81.0697 692 173
83.05 245 61
83.0844 184.4 46
87.0441 255.1 64
93.0695 890.4 223
95.0853 886.4 222
97.0642 1629.4 409
101.0606 534.5 134
103.0521 63 15
105.0696 666.3 167
107.0857 527 132
109.0635 540.1 135
113.0584 34 8
115.0556 229.5 57
117.0688 432.8 108
119.0853 1257.7 316
121.0642 3973.8 999
123.0792 1358.6 341
128.0611 167.5 42
129.0679 323 81
129.0896 223.2 56
131.0865 516.9 129
133.0999 782.4 196
135.0797 992.1 249
135.1142 324 81
137.0958 65.3 16
139.1111 77.9 19
141.0699 250.3 62
143.0843 902.8 226
144.0902 299.4 75
145.0671 75.9 19
145.0997 838.9 210
146.1067 118 29
147.08 1249.6 314
147.1164 763.8 192
149.0925 213.6 53
152.0598 77.7 19
153.0664 99.2 24
153.0909 88.4 22
155.085 515 129
157.1016 493.7 124
158.1074 69.7 17
159.0797 131.3 33
159.1147 699.4 175
161.095 470.2 118
161.1301 669 168
163.1101 240.1 60
165.0686 61.9 15
169.1006 392.8 98
171.116 778.1 195
173.0946 296.8 74
175.1103 570 143
175.1485 85.1 21
176.119 216.2 54
177.1237 204.2 51
181.0991 100.9 25
182.0743 63.3 15
182.105 119.2 29
183.1156 245.9 61
185.1281 65.2 16
187.1104 200.4 50
187.1461 437.4 109
189.1265 1124.6 282
193.119 38.2 9
195.1126 220 55
197.1325 107 26
199.1124 109.8 27
201.1243 112.1 28
201.1623 62.7 15
202.1325 81.6 20
203.1059 154.7 38
207.112 202.3 50
207.139 151.3 38
209.1317 436.6 109
211.1115 408.9 102
211.1437 224.1 56
215.1426 431.9 108
216.1462 67.3 16
220.1243 81.1 20
221.1337 70.1 17
223.1123 41 10
223.1443 251.4 63
225.1642 299.7 75
226.171 37.2 9
227.1408 94.9 23
227.18 213.3 53
229.1559 413.7 103
232.1218 78.6 19
233.1329 228.1 57
235.1466 443.9 111
237.1589 120.1 30
238.1612 93.7 23
239.1387 89.8 22
241.1577 192.1 48
241.1942 199.9 50
243.174 233.1 58
245.1489 98.5 24
247.1465 325.4 81
249.1612 101.5 25
250.1699 157.3 39
251.1756 316.6 79
252.1514 50 12
252.1875 117.5 29
253.1564 171.9 43
253.1904 60.2 15
255.1747 300 75
263.1772 64.8 16
265.1569 148.7 37
265.1937 478.6 120
266.1056 40.3 10
267.1755 128.5 32
269.1562 325.1 81
269.1931 238.4 59
271.1668 106.5 26
271.2031 154.3 38
272.1731 37.1 9
275.1774 422.3 106
276.1847 48.1 12
281.1952 134.9 33
283.203 304.4 76
285.1919 35.9 9
287.2006 116.5 29
293.1909 216 54
294.1896 26.4 6
299.167 83.4 20
299.1982 47.3 11
311.2002 1236.3 310
329.2107 876.2 220
347.2223 611.7 153
//
