Dataset

RUBRATOXIN B; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002972 contains the MS mass spectrum of RUBRATOXIN B with the InChIkey ZJTBTDVZNGBSNG-WTFOXLIOSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20?,21-,22?/m0/s1
SMILES	c(C2C(CCCCCC)([H])O)(c4=O)c(c(o4)=O)CC(C([H])(O)C(C3)(OC(=O)C=C3)[H])([H])Cc(c(C([H])(O)2)1)c(oc1=O)=O
InChI Key	ZJTBTDVZNGBSNG-WTFOXLIOSA-N
Molecular Formula	C26H30O11
Exact Mass	518.179 g/mol

Data and Resources

RUBRATOXIN BHTML

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Related Molecule ⌄

(10S)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP002972
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	(10S)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-[(2S)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
134784362	pubchem
The data in this table is sourced from UniChem at EBI.