MassBank of North America

Spectrum VF-NPL-LTQ007045 for Khivorin

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-006t-0000900000-9e78c9f1f4459fb57f95
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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Triterpenoids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3/t20-,21+,22-,23+,24-,25+,26-,29+,30-,31+,32-/m1/s1
molecular formula Create New Query Add to Query	C32H42O10
total exact mass Create New Query Add to Query	586.277797544
SMILES Create New Query Add to Query	O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C
InChIKey Create New Query Add to Query	ODLCLZLDYDHRGT-NEGPAABLSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C3_179_p2_E02_iTree_NEG_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	1.2676257331355658
normalized entropy Create New Query Add to Query	0.9143986794489587
precursor m/z Create New Query Add to Query	585.3961408691406
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	214.58857749578834 ppm
mass error Create New Query Add to Query	0.125619325140633 Da