MassBank of North America

Spectrum VF-NPL-QTOF007183 for Crocin

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0fb9-0000009006-466889d1aa770fbe770f
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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      Diterpenoids

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	SEBIKDIMAPSUBY-RTJKDTQDSA-N
molecular formula Create New Query Add to Query	C44H64O24
total exact mass Create New Query Add to Query	976.3787529279999
SMILES Create New Query Add to Query	O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C
InChI Create New Query Add to Query	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent 6530 Q-TOF
author Create New Query Add to Query	Arpana Vaniya and Alberto Valdes Tabernero
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	10 V
compound id Create New Query Add to Query	120_114
spectral entropy Create New Query Add to Query	2.5628051063325747
normalized entropy Create New Query Add to Query	0.6073706425962345
precursor m/z Create New Query Add to Query	975.3715
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.02365457683559181 ppm
mass error Create New Query Add to Query	2.3072000089996436E-5 Da