MassBank of North America

Spectrum WA002946 for (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-003s-0987200000-c7d96a0e4d0de90239da
Submitter:
Nihon Waters

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Lipids and lipid-like molecules
  - Class
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    Steroids and steroid derivatives
    - Subclass
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      Hydroxysteroids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey Create New Query Add to Query	JYGXADMDTFJGBT-VWUMJDOOSA-N
molecular formula Create New Query Add to Query	C21H30O5
total exact mass Create New Query Add to Query	362.20932406
SMILES Create New Query Add to Query	O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1

External Identifier	Value
cas Create New Query Add to Query	50-23-7 80562-38-5
chebi Create New Query Add to Query	17650
chemspider Create New Query Add to Query	5551
hmdb Create New Query Add to Query	HMDB00063
kegg Create New Query Add to Query	C00735
lipidmaps Create New Query Add to Query	LMST02030001
pubchem cid Create New Query Add to Query	5754

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA002946
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	362.20932
instrument Create New Query Add to Query	ZQ, Waters
instrument type Create New Query Add to Query	LC-ESI-Q
ms level Create New Query Add to Query	MS1
ionization Create New Query Add to Query	ESI
retention time Create New Query Add to Query	13.640 min
column Create New Query Add to Query	2.1 mm id - 3. 5{mu}m XTerra C18MS
column temperature Create New Query Add to Query	35 C
sampling cone Create New Query Add to Query	75 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.9157609689335464
normalized entropy Create New Query Add to Query	0.7092800862475259