ACCESSION: MSBNK-LCSB-LU131105
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 75; 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 8730
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8728
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1224886.9375
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: splash10-05u6-5900000000-da5d31973f591b5fc9b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -2.17
53.0387 C4H5+ 1 53.0386 1.7
55.0178 C3H3O+ 1 55.0178 -0.09
55.0542 C4H7+ 1 55.0542 -0.17
65.0385 C5H5+ 1 65.0386 -1.04
67.0542 C5H7+ 1 67.0542 -0.04
69.0335 C4H5O+ 1 69.0335 -0.17
69.07 C5H9+ 1 69.0699 1.37
77.0386 C6H5+ 1 77.0386 0.07
79.0542 C6H7+ 1 79.0542 -0.09
81.0335 C5H5O+ 1 81.0335 0.62
81.0699 C6H9+ 1 81.0699 0.7
83.0492 C5H7O+ 1 83.0491 0.21
87.044 C4H7O2+ 1 87.0441 -0.73
91.0543 C7H7+ 1 91.0542 0.34
93.0699 C7H9+ 1 93.0699 0.62
95.0492 C6H7O+ 1 95.0491 0.35
95.0856 C7H11+ 1 95.0855 0.58
97.0648 C6H9O+ 1 97.0648 0.25
103.0541 C8H7+ 1 103.0542 -0.84
105.07 C8H9+ 1 105.0699 0.77
107.0493 C7H7O+ 1 107.0491 1.06
107.0856 C8H11+ 1 107.0855 0.7
109.0649 C7H9O+ 1 109.0648 0.56
109.1012 C8H13+ 1 109.1012 0.63
115.0543 C9H7+ 1 115.0542 0.61
116.0621 C9H8+ 1 116.0621 0.7
117.0699 C9H9+ 1 117.0699 0.47
119.0856 C9H11+ 1 119.0855 0.27
121.0648 C8H9O+ 1 121.0648 0.4
121.1013 C9H13+ 1 121.1012 0.84
123.0805 C8H11O+ 1 123.0804 0.27
128.062 C10H8+ 1 128.0621 -0.05
129.0699 C10H9+ 1 129.0699 0.21
130.0775 C10H10+ 1 130.0777 -1.64
131.0856 C10H11+ 1 131.0855 0.37
133.065 C9H9O+ 1 133.0648 1.73
133.1012 C10H13+ 1 133.1012 -0.05
135.0804 C9H11O+ 1 135.0804 -0.17
135.1164 C10H15+ 1 135.1168 -3.06
141.0699 C11H9+ 1 141.0699 0.43
142.0778 C11H10+ 1 142.0777 0.98
143.0856 C11H11+ 1 143.0855 0.46
144.0935 C11H12+ 1 144.0934 1.32
145.0646 C10H9O+ 1 145.0648 -1.23
145.1012 C11H13+ 1 145.1012 0.39
147.0804 C10H11O+ 1 147.0804 -0.04
147.117 C11H15+ 1 147.1168 0.84
148.0882 C10H12O+ 1 148.0883 -0.43
149.096 C10H13O+ 1 149.0961 -0.92
153.0695 C12H9+ 1 153.0699 -2.28
154.0777 C12H10+ 1 154.0777 0.23
155.0857 C12H11+ 1 155.0855 0.84
156.0934 C12H12+ 1 156.0934 0.37
157.1012 C12H13+ 1 157.1012 0
159.1171 C12H15+ 1 159.1168 1.48
161.0961 C11H13O+ 1 161.0961 0.23
163.1119 C11H15O+ 1 163.1117 0.73
165.07 C13H9+ 1 165.0699 0.51
166.078 C13H10+ 1 166.0777 1.81
167.0856 C13H11+ 1 167.0855 0.54
169.1014 C13H13+ 1 169.1012 1.46
171.117 C13H15+ 1 171.1168 1.3
173.0966 C12H13O+ 1 173.0961 3.04
173.133 C13H17+ 1 173.1325 3.16
175.1119 C12H15O+ 1 175.1117 1.11
179.0854 C14H11+ 1 179.0855 -0.53
180.0933 C14H12+ 1 180.0934 -0.09
181.1013 C14H13+ 1 181.1012 0.61
182.1097 C14H14+ 1 182.109 3.72
183.1168 C14H15+ 1 183.1168 0.05
187.111 C13H15O+ 1 187.1117 -3.99
193.1016 C15H13+ 1 193.1012 2.13
195.1169 C15H15+ 1 195.1168 0.44
197.1333 C15H17+ 1 197.1325 3.96
199.1115 C14H15O+ 1 199.1117 -1.43
205.1017 C16H13+ 1 205.1012 2.73
213.1271 C15H17O+ 1 213.1274 -1.34
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
53.0021 3498.7 35
53.0387 10584.5 107
55.0178 13174.3 133
55.0542 20547 207
65.0385 5050.6 51
67.0542 44719.2 452
69.0335 8815.1 89
69.07 12748.6 128
77.0386 3581.8 36
79.0542 64712.3 654
81.0335 2731.6 27
81.0699 41734.5 422
83.0492 26960.4 272
87.044 3235.1 32
91.0543 96929.3 980
93.0699 62667 633
95.0492 26862.8 271
95.0856 37088.3 375
97.0648 63896.4 646
103.0541 6145.5 62
105.07 95100.5 961
107.0493 14794.4 149
107.0856 31240 315
109.0649 37591.2 380
109.1012 2447.4 24
115.0543 10684.5 108
116.0621 2170.3 21
117.0699 29226.2 295
119.0856 51141.6 517
121.0648 98795 999
121.1013 6718.5 67
123.0805 40114.5 405
128.062 19870.6 200
129.0699 29980.6 303
130.0775 9635.1 97
131.0856 40829.9 412
133.065 3948.2 39
133.1012 17807.3 180
135.0804 7574.5 76
135.1164 3042.3 30
141.0699 14786.3 149
142.0778 22392 226
143.0856 29432.8 297
144.0935 7148.7 72
145.0646 5382.5 54
145.1012 28625.9 289
147.0804 14135.7 142
147.117 7707.7 77
148.0882 4602.6 46
149.096 3798.8 38
153.0695 4232.7 42
154.0777 7136.6 72
155.0857 15855.2 160
156.0934 15544 157
157.1012 17434.3 176
159.1171 10068.1 101
161.0961 7352.9 74
163.1119 12662.7 128
165.07 5759.3 58
166.078 3625.6 36
167.0856 7891.8 79
169.1014 12439.8 125
171.117 10717 108
173.0966 4271.8 43
173.133 2372.9 23
175.1119 2503.4 25
179.0854 6230.8 63
180.0933 4377.9 44
181.1013 8637.2 87
182.1097 4084.7 41
183.1168 4497.9 45
187.111 2768.5 27
193.1016 3668.4 37
195.1169 5856.6 59
197.1333 1932.8 19
199.1115 3042.8 30
205.1017 2647.2 26
213.1271 1943.2 19
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