ACCESSION: MSBNK-LCSB-LU131103
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1311
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8756
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O4
CH$EXACT_MASS: 346.2144
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.831 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 912869.0625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-05fs-2910000000-1d7222ee33359c438628
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.91
55.0179 C3H3O+ 1 55.0178 1.37
55.0543 C4H7+ 1 55.0542 0.73
67.0543 C5H7+ 1 67.0542 0.64
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 0.04
79.0542 C6H7+ 1 79.0542 -0.86
81.0339 C5H5O+ 1 81.0335 4.85
81.0699 C6H9+ 1 81.0699 0.89
83.0491 C5H7O+ 1 83.0491 -0.43
87.0441 C4H7O2+ 1 87.0441 0.67
91.0542 C7H7+ 1 91.0542 -0.33
93.0699 C7H9+ 1 93.0699 0.21
95.0491 C6H7O+ 1 95.0491 -0.61
95.0855 C7H11+ 1 95.0855 0.02
97.0648 C6H9O+ 1 97.0648 0.33
99.0442 C5H7O2+ 1 99.0441 1.79
101.0598 C5H9O2+ 1 101.0597 0.99
105.0699 C8H9+ 1 105.0699 -0.02
107.0493 C7H7O+ 1 107.0491 1.13
107.0856 C8H11+ 1 107.0855 0.27
109.0648 C7H9O+ 1 109.0648 0.22
109.1013 C8H13+ 1 109.1012 0.77
111.0443 C6H7O2+ 1 111.0441 2.36
117.0699 C9H9+ 1 117.0699 0.01
119.0856 C9H11+ 1 119.0855 0.27
121.0648 C8H9O+ 1 121.0648 0.03
121.1012 C9H13+ 1 121.1012 -0.11
123.0804 C8H11O+ 1 123.0804 0.02
128.0615 C10H8+ 1 128.0621 -3.98
129.0699 C10H9+ 1 129.0699 -0.14
131.0855 C10H11+ 1 131.0855 -0.09
133.0649 C9H9O+ 1 133.0648 0.82
133.1011 C10H13+ 1 133.1012 -0.28
135.0804 C9H11O+ 1 135.0804 -0.51
135.1168 C10H15+ 1 135.1168 -0.01
137.0962 C9H13O+ 1 137.0961 0.54
141.0698 C11H9+ 1 141.0699 -0.76
142.0779 C11H10+ 1 142.0777 1.3
143.0855 C11H11+ 1 143.0855 -0.29
145.1013 C11H13+ 1 145.1012 0.6
147.0805 C10H11O+ 1 147.0804 0.07
147.1168 C11H15+ 1 147.1168 -0.4
149.0962 C10H13O+ 1 149.0961 1.03
149.1324 C11H17+ 1 149.1325 -0.67
153.0911 C9H13O2+ 1 153.091 0.74
155.0857 C12H11+ 1 155.0855 1.24
156.0937 C12H12+ 1 156.0934 2.03
157.1012 C12H13+ 1 157.1012 -0.1
159.0805 C11H11O+ 1 159.0804 0.19
159.1168 C12H15+ 1 159.1168 -0.15
161.0959 C11H13O+ 1 161.0961 -0.91
161.1326 C12H17+ 1 161.1325 0.65
163.1117 C11H15O+ 1 163.1117 -0.3
169.1012 C13H13+ 1 169.1012 0.29
171.0809 C12H11O+ 1 171.0804 2.6
171.1169 C13H15+ 1 171.1168 0.32
173.0963 C12H13O+ 1 173.0961 1.19
173.1327 C13H17+ 1 173.1325 1.22
175.1116 C12H15O+ 1 175.1117 -0.54
177.1275 C12H17O+ 1 177.1274 0.53
181.1008 C14H13+ 1 181.1012 -1.92
182.1092 C14H14+ 1 182.109 1.21
183.1169 C14H15+ 1 183.1168 0.38
185.096 C13H13O+ 1 185.0961 -0.69
185.1327 C14H17+ 1 185.1325 1.24
187.1119 C13H15O+ 1 187.1117 0.98
187.1481 C14H19+ 1 187.1481 -0.2
189.1276 C13H17O+ 1 189.1274 1.02
193.1014 C15H13+ 1 193.1012 1.34
193.1223 C12H17O2+ 1 193.1223 -0.06
195.1168 C15H15+ 1 195.1168 -0.19
197.1325 C15H17+ 1 197.1325 -0.07
199.1117 C14H15O+ 1 199.1117 -0.28
201.1276 C14H17O+ 1 201.1274 1.14
203.1071 C13H15O2+ 1 203.1067 2.42
209.1322 C16H17+ 1 209.1325 -1.16
211.1114 C15H15O+ 1 211.1117 -1.63
211.148 C16H19+ 1 211.1481 -0.73
213.1277 C15H17O+ 1 213.1274 1.31
215.1432 C15H19O+ 1 215.143 0.57
219.1173 C17H15+ 1 219.1168 2.29
223.1482 C17H19+ 1 223.1481 0.31
225.1279 C16H17O+ 1 225.1274 2.3
225.1639 C17H21+ 1 225.1638 0.36
227.1433 C16H19O+ 1 227.143 0.99
229.1589 C16H21O+ 1 229.1587 0.96
233.1328 C18H17+ 1 233.1325 1.46
235.1484 C18H19+ 1 235.1481 1.37
237.1267 C17H17O+ 1 237.1274 -2.74
237.164 C18H21+ 1 237.1638 0.83
239.1436 C17H19O+ 1 239.143 2.25
241.159 C17H21O+ 1 241.1587 1.33
243.1752 C17H23O+ 1 243.1743 3.38
247.1469 C19H19+ 1 247.1481 -5.15
249.1647 C19H21+ 1 249.1638 3.75
251.1799 C19H23+ 1 251.1794 1.94
253.1589 C18H21O+ 1 253.1587 0.92
265.1591 C19H21O+ 1 265.1587 1.68
265.1948 C20H25+ 1 265.1951 -0.88
267.1741 C19H23O+ 1 267.1743 -0.8
269.1901 C19H25O+ 1 269.19 0.26
271.1693 C18H23O2+ 1 271.1693 0.1
281.1895 C20H25O+ 1 281.19 -1.62
293.1905 C21H25O+ 1 293.19 1.83
311.201 C21H27O2+ 1 311.2006 1.47
329.211 C21H29O3+ 1 329.2111 -0.33
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0386 2937.7 23
55.0179 2684.1 21
55.0543 6507.2 51
67.0543 10378.9 81
69.0335 5292.2 41
69.0699 6648.3 52
79.0542 18580.2 145
81.0339 1800.8 14
81.0699 23874.2 187
83.0491 28624.2 224
87.0441 14590.4 114
91.0542 16116.1 126
93.0699 37682.5 295
95.0491 3387.4 26
95.0855 32365.4 254
97.0648 74778.7 587
99.0442 3326.4 26
101.0598 10834.7 85
105.0699 34447.1 270
107.0493 5160.9 40
107.0856 44164.9 346
109.0648 35898.1 281
109.1013 8474.9 66
111.0443 3848.1 30
117.0699 12830.4 100
119.0856 29759 233
121.0648 127181.5 999
121.1012 9996.5 78
123.0804 58537.1 459
128.0615 2229.7 17
129.0699 9173.8 72
131.0855 29708.8 233
133.0649 5266.6 41
133.1011 37345.8 293
135.0804 28005.6 219
135.1168 11385.8 89
137.0962 5763.9 45
141.0698 2647.2 20
142.0779 2334.1 18
143.0855 24836.6 195
145.1013 42305.1 332
147.0805 14173.3 111
147.1168 29449.8 231
149.0962 14885 116
149.1324 3593.6 28
153.0911 3455.1 27
155.0857 11784.8 92
156.0937 4462.1 35
157.1012 32295.5 253
159.0805 6755.4 53
159.1168 23900.3 187
161.0959 14479.3 113
161.1326 6954.2 54
163.1117 39551.8 310
169.1012 18988.8 149
171.0809 3896.5 30
171.1169 30384.2 238
173.0963 7170.7 56
173.1327 14193.1 111
175.1116 23299.6 183
177.1275 6048.1 47
181.1008 9236.3 72
182.1092 2742.6 21
183.1169 18910.4 148
185.096 4149.9 32
185.1327 11146.8 87
187.1119 11101.2 87
187.1481 6612.4 51
189.1276 12012.5 94
193.1014 4357.5 34
193.1223 2647.6 20
195.1168 9571.1 75
197.1325 12065.3 94
199.1117 4729 37
201.1276 7585.3 59
203.1071 2105.3 16
209.1322 8708 68
211.1114 4183.3 32
211.148 11316 88
213.1277 5164.6 40
215.1432 2612.1 20
219.1173 2625.2 20
223.1482 13420.2 105
225.1279 2750.5 21
225.1639 5544.8 43
227.1433 4531.2 35
229.1589 8692.9 68
233.1328 2705.7 21
235.1484 6464.5 50
237.1267 3044.4 23
237.164 3648.9 28
239.1436 5067.1 39
241.159 8494 66
243.1752 3363.2 26
247.1469 2307.9 18
249.1647 3311.7 26
251.1799 6823.6 53
253.1589 6345.3 49
265.1591 5076.5 39
265.1948 4149.9 32
267.1741 6788 53
269.1901 7798.9 61
271.1693 3928.2 30
281.1895 2485.5 19
293.1905 6003.6 47
311.201 5012.2 39
329.211 6859.2 53
//
