MassBank of North America

Spectrum MoNA034343 for MANDELIC ACID

Rating: ★★★★☆

SPLASH:
splash10-0a4i-0900000000-726b10ca38eb1dfccbed
Submitter:
Shuo Han

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	IWYDHOAUDWTVEP-ZETCQYMHSA-N
molecular formula Create New Query Add to Query	C8H8O3
total exact mass Create New Query Add to Query	152.04734411599998
SMILES Create New Query Add to Query	O=C(O)C(O)C=1C=CC=CC1
InChI Create New Query Add to Query	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/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 qTOF 6545
formula Create New Query Add to Query	C8H8O3
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	20 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 negative method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	151.0400681
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.0593197621933875E-4 ppm
mass error Create New Query Add to Query	-1.5999972902136506E-8 Da