ACCESSION: MSBNK-LCSB-LU131101
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 15; 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 8784
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8782
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 623021.8125
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$SPLASH: splash10-0002-0009000000-516262d01cff8ab8f990
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0649 C6H9O+ 1 97.0648 1.43
  101.0597 C5H9O2+ 1 101.0597 -0.14
  121.0648 C8H9O+ 1 121.0648 -0.16
  123.0806 C8H11O+ 1 123.0804 1.2
  193.1228 C12H17O2+ 1 193.1223 2.39
  229.1585 C16H21O+ 1 229.1587 -0.77
  251.1798 C19H23+ 1 251.1794 1.34
  253.1584 C18H21O+ 1 253.1587 -1.25
  265.1953 C20H25+ 1 265.1951 0.96
  269.1899 C19H25O+ 1 269.19 -0.42
  271.2057 C19H27O+ 1 271.2056 0.18
  275.1782 C21H23+ 1 275.1794 -4.33
  281.1897 C20H25O+ 1 281.19 -0.97
  283.2053 C20H27O+ 1 283.2056 -1.25
  293.1902 C21H25O+ 1 293.19 0.68
  311.2004 C21H27O2+ 1 311.2006 -0.59
  329.2115 C21H29O3+ 1 329.2111 1.24
  347.2219 C21H31O4+ 1 347.2217 0.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  97.0649 4819.3 7
  101.0597 3578.2 5
  121.0648 14472.9 23
  123.0806 3614.5 5
  193.1228 2872.8 4
  229.1585 2607.9 4
  251.1798 3620.8 5
  253.1584 2633.7 4
  265.1953 2876.3 4
  269.1899 3975.4 6
  271.2057 3227.7 5
  275.1782 2306.7 3
  281.1897 3180.4 5
  283.2053 3714.6 5
  293.1902 15157.8 24
  311.2004 24068.9 38
  329.2115 81644.3 129
  347.2219 627906.8 999
//