MassBank of North America

Spectrum EAD002029 for Gitoxigenin Diacetate_major

Rating: ★★★☆☆

Originally submitted to the EAD PFP NP lib as PFP NP library

SPLASH:
splash10-000i-0335900000-10dc718efae16a2edccd
Submitter:
Fanzhou Kong

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
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      Steroid lactones

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C27H38O7
total exact mass Create New Query Add to Query	474.261753556
SMILES Create New Query Add to Query	O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C
InChI Create New Query Add to Query	InChI=1S/C27H38O7/c1-15(28)33-22-13-27(34-16(2)29)21-6-5-18-12-19(30)7-9-25(18,3)20(21)8-10-26(27,4)24(22)17-11-23(31)32-14-17/h11,18-22,24,30H,5-10,12-14H2,1-4H3
InChIKey Create New Query Add to Query	FYZCUGVROGLOCP-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	2.30830728128754
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C27H38O7
exact mass Create New Query Add to Query	474.2617536
spectrum entropy Create New Query Add to Query	4.306761
origin Create New Query Add to Query	ead_pfp.msp
spectral entropy Create New Query Add to Query	4.201982383484227
normalized entropy Create New Query Add to Query	0.7672802610002246
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	497.2509716
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	1.1100149250691707 ppm
mass error Create New Query Add to Query	-5.519559999811463E-4 Da