MassBank of North America

Spectrum RIKENPlaSMA007871 for Etoposide

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-000i-0419070000-8b3933ce22e8ab6cc4b4
Submitter:
Ryo Nakabayashi

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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  Lignans, neolignans and related compounds
  - Class
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    Lignan lactones
    - Subclass
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      Podophyllotoxins

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Podophyllotoxins
molecular formula Create New Query Add to Query	C29H32O13
total exact mass Create New Query Add to Query	588.1842910839999
SMILES Create New Query Add to Query	O=C1OCC2C(OC3OC4COC(OC4C(O)C3O)C)C5=CC=6OCOC6C=C5C(C7=CC(OC)=C(O)C(OC)=C7)C12
InChI Create New Query Add to Query	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3
InChIKey Create New Query Add to Query	VJJPUSNTGOMMGY-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
collision energy Create New Query Add to Query	10 eV
retention time Create New Query Add to Query	5.420317
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.845802799030893
normalized entropy Create New Query Add to Query	0.7941363916042125
precursor m/z Create New Query Add to Query	587.17701464783
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	7.428252256822643E-4 ppm
mass error Create New Query Add to Query	-4.3616989842121257E-7 Da