Dataset

Aldosterone; LC-ESI-ITFT; MS2; CE: 100; [M-H]-

This MassBank record with Accession MSBNK-mFam-MC20_000196 contains the MS2 mass spectrum of Aldosterone with the InChIkey PQSUYGKTWSAVDQ-SRPWZAMTSA-N.

Chemical Information

Molecular Image

InChI	InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14?,15?,16-,17+,19?,20+,21-/m1/s1
SMILES	C[C@]12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)C21)C=O
InChI Key	PQSUYGKTWSAVDQ-SRPWZAMTSA-N
Exact Mass	360.194 g/mol

Data and Resources

Aldosterone; LC-ESI-ITFT; MS2; CE: 100; [M-H]-HTML

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Related Molecule ⌄

(10R,11S,13R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-mFam-MC20_000196
Version
Author
Maintainer
Language
MetadataPublished	2023-03-08
Related Molecule	(10R,11S,13R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14373307	surechembl
FDB021883	foodb
The data in this table is sourced from UniChem at EBI.