MassBank of North America

Spectrum VF-NPL-LTQ005337 for Ochrephilone

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-002r-0691000000-8a919e7b4e87facaaab6
Submitter:
Arpana Vaniya

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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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbonyl compounds
      - Intermediate Parent 1
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        Ketones
        Intermediate Parent 2
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        Cyclic ketones

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1
molecular formula Create New Query Add to Query	C23H26O5
total exact mass Create New Query Add to Query	382.178023932
SMILES Create New Query Add to Query	O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C
InChIKey Create New Query Add to Query	GAIVGINVGXHEIA-ZAAJWPAISA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_UC_34_p01_B06_NEG_iTree_01.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.7999647266672183
normalized entropy Create New Query Add to Query	0.7817147484120678
precursor m/z Create New Query Add to Query	381.26691818237305
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	252.2386438129467 ppm
mass error Create New Query Add to Query	0.09617025037306348 Da