MassBank of North America

Spectrum VF-NPL-LTQ005035 for (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-000i-0090000000-181780189869773d499b
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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Dicarboxylic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C19H30O6/c1-11(20)25-14-15-17(2,3)9-6-10-18(15,4)12(7-8-13(21)22)19(5,24)16(14)23/h7-8,12,14-16,23-24H,6,9-10H2,1-5H3,(H,21,22)/b8-7+
molecular formula Create New Query Add to Query	C19H30O6
total exact mass Create New Query Add to Query	354.20423868
SMILES Create New Query Add to Query	O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C
InChIKey Create New Query Add to Query	OZESVNMBZAEFCX-BQYQJAHWSA-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_1807_p23_G07_NEG_iTree_02.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	0.2815681773459855
normalized entropy Create New Query Add to Query	0.25629439999013803
precursor m/z Create New Query Add to Query	353.15081176757815
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	130.68329700524302 ppm
mass error Create New Query Add to Query	-0.04615091242186509 Da