MassBank of North America

Spectrum EMBL-MCF_spec25094 for (S)-LACTATE

Rating: ★★★★★

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

SPLASH:
splash10-000i-9000000000-ca12cdc5487fa26197b5
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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  Organic acids and derivatives
  - Class
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    Hydroxy acids and derivatives
    - Subclass
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      Alpha hydroxy acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	90.03169405
pubchem Create New Query Add to Query	107689
InChI Create New Query Add to Query	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1
InChIKey Create New Query Add to Query	JVTAAEKCZFNVCJ-REOHCLBHSA-N
molecular formula Create New Query Add to Query	C3H6O3
total exact mass Create New Query Add to Query	90.03169405199999
SMILES Create New Query Add to Query	O=C(O)C(O)C

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_E.mzML
standard Create New Query Add to Query	285: (S)-LACTATE
retention time Create New Query Add to Query	8.1832126
curatr spec id Create New Query Add to Query	spec25094
scan number Create New Query Add to Query	3454
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
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	1.0389209504130468
normalized entropy Create New Query Add to Query	0.4050454046551779
precursor m/z Create New Query Add to Query	89.022854461267
mass accuracy Create New Query Add to Query	17.5639249319452 ppm
mass error Create New Query Add to Query	-0.0015635907329851761 Da