ACCESSION: MSBNK-LCSB-LU131102
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 30; 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 8768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8763
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 606977.6875
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: splash10-00fs-1943000000-25035b1fc6d00f211517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.93
69.0332 C4H5O+ 1 69.0335 -3.71
69.0698 C5H9+ 1 69.0699 -0.4
79.054 C6H7+ 1 79.0542 -3.28
81.0698 C6H9+ 1 81.0699 -0.99
83.0492 C5H7O+ 1 83.0491 0.31
87.0439 C4H7O2+ 1 87.0441 -1.52
93.0701 C7H9+ 1 93.0699 2.02
95.0857 C7H11+ 1 95.0855 1.95
97.0649 C6H9O+ 1 97.0648 0.8
99.044 C5H7O2+ 1 99.0441 -0.37
101.0598 C5H9O2+ 1 101.0597 0.62
105.0699 C8H9+ 1 105.0699 0.27
107.0486 C7H7O+ 1 107.0491 -5.14
107.0857 C8H11+ 1 107.0855 1.41
109.0649 C7H9O+ 1 109.0648 1.33
109.1012 C8H13+ 1 109.1012 0.49
111.0441 C6H7O2+ 1 111.0441 0.09
117.0699 C9H9+ 1 117.0699 -0.12
119.0856 C9H11+ 1 119.0855 0.46
121.0649 C8H9O+ 1 121.0648 0.53
121.1011 C9H13+ 1 121.1012 -0.36
123.0804 C8H11O+ 1 123.0804 -0.1
131.0857 C10H11+ 1 131.0855 1.3
133.1012 C10H13+ 1 133.1012 0.29
135.0805 C9H11O+ 1 135.0804 0.73
135.1168 C10H15+ 1 135.1168 -0.23
137.0961 C9H13O+ 1 137.0961 0.32
143.0857 C11H11+ 1 143.0855 0.89
145.1011 C11H13+ 1 145.1012 -0.24
147.0804 C10H11O+ 1 147.0804 -0.24
147.1169 C11H15+ 1 147.1168 0.22
149.0961 C10H13O+ 1 149.0961 0.01
149.1327 C11H17+ 1 149.1325 1.18
153.0911 C9H13O2+ 1 153.091 0.94
155.0856 C12H11+ 1 155.0855 0.45
157.1013 C12H13+ 1 157.1012 0.68
159.0803 C11H11O+ 1 159.0804 -0.77
159.1169 C12H15+ 1 159.1168 0.61
161.0962 C11H13O+ 1 161.0961 0.89
161.1328 C12H17+ 1 161.1325 2.07
163.1116 C11H15O+ 1 163.1117 -0.68
169.1012 C13H13+ 1 169.1012 0.02
171.0806 C12H11O+ 1 171.0804 1.08
171.1169 C13H15+ 1 171.1168 0.5
173.0962 C12H13O+ 1 173.0961 0.75
173.1327 C13H17+ 1 173.1325 1.31
175.1119 C12H15O+ 1 175.1117 0.85
177.1275 C12H17O+ 1 177.1274 0.7
183.1169 C14H15+ 1 183.1168 0.22
185.0965 C13H13O+ 1 185.0961 2.44
185.1325 C14H17+ 1 185.1325 0.25
187.1119 C13H15O+ 1 187.1117 0.74
187.1481 C14H19+ 1 187.1481 -0.2
189.1272 C13H17O+ 1 189.1274 -0.76
193.1228 C12H17O2+ 1 193.1223 2.47
195.1171 C15H15+ 1 195.1168 1.45
197.1325 C15H17+ 1 197.1325 0.17
199.1117 C14H15O+ 1 199.1117 -0.43
201.1275 C14H17O+ 1 201.1274 0.45
203.1063 C13H15O2+ 1 203.1067 -1.71
209.1325 C16H17+ 1 209.1325 0.16
211.1119 C15H15O+ 1 211.1117 0.97
211.1481 C16H19+ 1 211.1481 -0.22
213.1276 C15H17O+ 1 213.1274 0.95
215.1428 C15H19O+ 1 215.143 -0.99
219.1176 C17H15+ 1 219.1168 3.48
223.1482 C17H19+ 1 223.1481 0.24
225.1271 C16H17O+ 1 225.1274 -1.5
225.1639 C17H21+ 1 225.1638 0.63
227.1433 C16H19O+ 1 227.143 1.12
229.1585 C16H21O+ 1 229.1587 -0.97
233.1327 C18H17+ 1 233.1325 1.14
235.1482 C18H19+ 1 235.1481 0.46
237.1272 C17H17O+ 1 237.1274 -0.87
237.1636 C18H21+ 1 237.1638 -0.65
239.1429 C17H19O+ 1 239.143 -0.49
241.1589 C17H21O+ 1 241.1587 0.76
243.1742 C17H23O+ 1 243.1743 -0.7
247.148 C19H19+ 1 247.1481 -0.52
249.1639 C19H21+ 1 249.1638 0.32
251.1795 C19H23+ 1 251.1794 0.36
253.1588 C18H21O+ 1 253.1587 0.5
265.1587 C19H21O+ 1 265.1587 -0.04
265.1953 C20H25+ 1 265.1951 0.73
267.1743 C19H23O+ 1 267.1743 0
269.1903 C19H25O+ 1 269.19 1.28
271.169 C18H23O2+ 1 271.1693 -0.91
271.2062 C19H27O+ 1 271.2056 2.21
275.1797 C21H23+ 1 275.1794 0.99
281.1904 C20H25O+ 1 281.19 1.31
283.2066 C20H27O+ 1 283.2056 3.38
293.1901 C21H25O+ 1 293.19 0.37
311.2006 C21H27O2+ 1 311.2006 0.19
329.2112 C21H29O3+ 1 329.2111 0.31
347.2219 C21H31O4+ 1 347.2217 0.5
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
55.0542 2007.3 19
69.0332 1937.2 18
69.0698 3064.4 30
79.054 3389.7 33
81.0698 8514.5 83
83.0492 13612.1 133
87.0439 5290.9 51
93.0701 8815.6 86
95.0857 12705.3 124
97.0649 49378.5 483
99.044 2656.9 26
101.0598 18880.7 185
105.0699 9091.8 89
107.0486 2468.7 24
107.0857 15553.9 152
109.0649 18395.4 180
109.1012 4080.6 39
111.0441 2241.1 21
117.0699 2355.3 23
119.0856 8985.1 88
121.0649 90594 887
121.1011 5530.6 54
123.0804 35884.5 351
131.0857 11630 113
133.1012 17644 172
135.0805 24060.2 235
135.1168 7916.6 77
137.0961 5671.6 55
143.0857 9686.9 94
145.1011 12484.9 122
147.0804 11960.4 117
147.1169 10679.4 104
149.0961 7984.7 78
149.1327 3360.3 32
153.0911 4793.7 46
155.0856 4981.2 48
157.1013 16858 165
159.0803 4819.8 47
159.1169 12985.9 127
161.0962 11331.8 111
161.1328 4002 39
163.1116 19948.3 195
169.1012 10282 100
171.0806 2786.4 27
171.1169 21875.2 214
173.0962 7696.5 75
173.1327 7024.9 68
175.1119 22161.9 217
177.1275 6331 62
183.1169 7067.8 69
185.0965 2654.5 26
185.1325 7931.4 77
187.1119 14894.6 145
187.1481 6069.1 59
189.1272 10889.2 106
193.1228 9339.6 91
195.1171 4935.8 48
197.1325 9541.6 93
199.1117 5082 49
201.1275 7328.4 71
203.1063 2541.8 24
209.1325 7804.8 76
211.1119 3901.8 38
211.1481 12415.7 121
213.1276 4085.5 40
215.1428 6907.8 67
219.1176 1833.1 17
223.1482 7939.8 77
225.1271 3287.8 32
225.1639 4641.9 45
227.1433 5577 54
229.1585 15411.6 151
233.1327 2984.2 29
235.1482 9949.7 97
237.1272 3170.2 31
237.1636 3639.1 35
239.1429 6228.7 61
241.1589 11036.3 108
243.1742 6070.1 59
247.148 2313.4 22
249.1639 4061 39
251.1795 8722 85
253.1588 15397.9 150
265.1587 5088.4 49
265.1953 10223.6 100
267.1743 7976.8 78
269.1903 26194.6 256
271.169 5131.3 50
271.2062 5463.6 53
275.1797 14725.4 144
281.1904 9224.2 90
283.2066 5884.3 57
293.1901 46193.6 452
311.2006 54135.4 530
329.2112 101944.6 999
347.2219 67991 666
//
