ACCESSION: MSBNK-LCSB-LU131106
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 90; 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 8736
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8731
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1394083
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: splash10-0006-8900000000-1e1634c93fbd3f73c0eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.21
53.0386 C4H5+ 1 53.0386 0.76
55.0179 C3H3O+ 1 55.0178 0.68
55.0542 C4H7+ 1 55.0542 0.04
65.0386 C5H5+ 1 65.0386 0.25
67.0543 C5H7+ 1 67.0542 0.53
69.0334 C4H5O+ 1 69.0335 -1.39
69.0699 C5H9+ 1 69.0699 1.04
77.0386 C6H5+ 1 77.0386 0.07
79.0543 C6H7+ 1 79.0542 0.49
81.0336 C5H5O+ 1 81.0335 0.8
81.07 C6H9+ 1 81.0699 1.17
83.0491 C5H7O+ 1 83.0491 -0.06
91.0543 C7H7+ 1 91.0542 0.5
93.0699 C7H9+ 1 93.0699 0.54
95.0492 C6H7O+ 1 95.0491 0.27
95.0856 C7H11+ 1 95.0855 0.66
97.0648 C6H9O+ 1 97.0648 0.01
103.0544 C8H7+ 1 103.0542 1.75
105.0699 C8H9+ 1 105.0699 0.34
107.0491 C7H7O+ 1 107.0491 0.06
107.0857 C8H11+ 1 107.0855 1.2
109.0649 C7H9O+ 1 109.0648 1.05
115.0543 C9H7+ 1 115.0542 0.21
116.0622 C9H8+ 1 116.0621 1.36
117.0699 C9H9+ 1 117.0699 -0.05
119.0856 C9H11+ 1 119.0855 0.72
121.0648 C8H9O+ 1 121.0648 0.47
123.0804 C8H11O+ 1 123.0804 -0.53
128.0621 C10H8+ 1 128.0621 0.54
129.0699 C10H9+ 1 129.0699 0.56
130.0777 C10H10+ 1 130.0777 0.23
131.0856 C10H11+ 1 131.0855 0.49
133.065 C9H9O+ 1 133.0648 1.39
133.1016 C10H13+ 1 133.1012 2.93
141.07 C11H9+ 1 141.0699 0.86
142.0777 C11H10+ 1 142.0777 0.23
143.0857 C11H11+ 1 143.0855 1.1
144.0936 C11H12+ 1 144.0934 1.54
145.0649 C10H9O+ 1 145.0648 0.87
145.1013 C11H13+ 1 145.1012 0.92
147.0806 C10H11O+ 1 147.0804 1.42
148.0884 C10H12O+ 1 148.0883 0.81
153.0698 C12H9+ 1 153.0699 -0.28
154.0777 C12H10+ 1 154.0777 0.14
155.0857 C12H11+ 1 155.0855 1.24
156.0935 C12H12+ 1 156.0934 0.66
157.1013 C12H13+ 1 157.1012 0.78
159.0803 C11H11O+ 1 159.0804 -0.77
159.1172 C12H15+ 1 159.1168 2.05
163.1119 C11H15O+ 1 163.1117 0.82
165.0703 C13H9+ 1 165.0699 2.54
166.0777 C13H10+ 1 166.0777 -0.12
167.0858 C13H11+ 1 167.0855 1.91
169.1014 C13H13+ 1 169.1012 1.19
171.1167 C13H15+ 1 171.1168 -0.57
179.0858 C14H11+ 1 179.0855 1.35
180.0935 C14H12+ 1 180.0934 1.02
181.1012 C14H13+ 1 181.1012 0.27
193.1013 C15H13+ 1 193.1012 0.79
205.1016 C16H13+ 1 205.1012 2.06
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0023 4594.9 40
53.0386 16605.7 146
55.0179 14095.7 124
55.0542 22116.3 194
65.0386 9911.7 87
67.0543 35593.9 313
69.0334 3578.4 31
69.0699 6681.3 58
77.0386 4033 35
79.0543 67205.4 591
81.0336 3100.1 27
81.07 31051.2 273
83.0491 15367.2 135
91.0543 113454.8 999
93.0699 29313.5 258
95.0492 31753.6 279
95.0856 19806.9 174
97.0648 33182.4 292
103.0544 11771 103
105.0699 68240.9 600
107.0491 7015.1 61
107.0857 9518.5 83
109.0649 17260.2 151
115.0543 19326.6 170
116.0622 5040.5 44
117.0699 21067 185
119.0856 24016.8 211
121.0648 40559.6 357
123.0804 14621.4 128
128.0621 22951.2 202
129.0699 20913 184
130.0777 8411.5 74
131.0856 17567.1 154
133.065 3295.1 29
133.1016 4926.9 43
141.07 20592.6 181
142.0777 18857.5 166
143.0857 11254.2 99
144.0936 4084 35
145.0649 3264.4 28
145.1013 9802.3 86
147.0806 5266 46
148.0884 7542.2 66
153.0698 9100.2 80
154.0777 5044.4 44
155.0857 12351.6 108
156.0935 5913.1 52
157.1013 5224 45
159.0803 2191.7 19
159.1172 1766.9 15
163.1119 2271.4 20
165.0703 8495 74
166.0777 2710 23
167.0858 6240.6 54
169.1014 6002.4 52
171.1167 2435 21
179.0858 3656.8 32
180.0935 2942.4 25
181.1012 3417 30
193.1013 3183.3 28
205.1016 2408.7 21
//
