MassBank of North America

Spectrum RIKENPlaSMA003800 for Corosolic acid

Rating: ★★★★★

Originally submitted to the RIKEN Plant Specialized Metabolome Annotation (PlaSMA) Authentic Standard Library as RIKEN PlaSMA Authentic Standard Library

SPLASH:
splash10-0a4i-0961000000-4e0c04785448cbc3874e
Submitter:
Ryo Nakabayashi

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Prenol lipids
    - Subclass
      Create New Query
      Add to Query
      Triterpenoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Triterpenoids
InChIKey Create New Query Add to Query	HFGSQOYIOKBQOW-ZSDYHTTISA-N
molecular formula Create New Query Add to Query	C30H48O4
total exact mass Create New Query Add to Query	472.355260016
SMILES Create New Query Add to Query	O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1
InChI Create New Query Add to Query	InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/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
collision energy Create New Query Add to Query	30 eV
retention time Create New Query Add to Query	9.894167
instrument Create New Query Add to Query	Waters Xevo G2 Q-Tof
column Create New Query Add to Query	Waters Acquity UPLC BEH C18 (1.7um x 2.1mm x 150 mm)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.539423608563572
normalized entropy Create New Query Add to Query	0.8680297010769548
precursor m/z Create New Query Add to Query	473.3625365
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.465084256858064 ppm
mass error Create New Query Add to Query	-6.935160000125506E-4 Da