MassBank of North America

Spectrum Bruker_HCD_library001246 for DAUNORUBICIN

Rating: ★★★☆☆

Originally submitted to the HCD natural product library, acquired in adjunct with UVPD library. as HCD_natural_product_library

SPLASH:
splash10-00di-0009000000-53e98e9af3208d2abb68
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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  Phenylpropanoids and polyketides
  - Class
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    Anthracyclines

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	STQGQHZAVUOBTE-VGBVRHCVSA-N
molecular formula Create New Query Add to Query	C27H29NO10
total exact mass Create New Query Add to Query	527.1791461280001
SMILES Create New Query Add to Query	O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5
InChI Create New Query Add to Query	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C27H29NO10
exact mass Create New Query Add to Query	527.1791461
retention time Create New Query Add to Query	3.782959991
spectrum entropy Create New Query Add to Query	0.9720475673675536
origin Create New Query Add to Query	hcd_lib.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.9720475388127965
normalized entropy Create New Query Add to Query	0.499533618900492
precursor m/z Create New Query Add to Query	528.1864226
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.3130364022654757 ppm
mass error Create New Query Add to Query	-6.935280000561761E-4 Da