MassBank of North America

Spectrum EMBL-MCF_spec71168 for MANDELIC ACID

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-000i-0900000000-97bab38a5553daeea81d
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	152.04734412
pubchem Create New Query Add to Query	439616
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
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_C.mzML
standard Create New Query Add to Query	632: MANDELIC ACID
retention time Create New Query Add to Query	2.1249663
curatr spec id Create New Query Add to Query	spec71168
scan number Create New Query Add to Query	958
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.21104758145078
normalized entropy Create New Query Add to Query	0.4367930850099033
precursor m/z Create New Query Add to Query	151.038574031246
mass accuracy Create New Query Add to Query	9.892074018729025 ppm
mass error Create New Query Add to Query	-0.0014940847540003688 Da