MassBank of North America

Spectrum EMBL-MCF_spec79414 for ACETOIN

Rating: ★★★★★

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

SPLASH:
splash10-000i-9000000000-58c740e8dbbbe1f82d02
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
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  Organic oxygen compounds
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    Organooxygen compounds
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      Carbonyl compounds

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	88.0524295
pubchem Create New Query Add to Query	179
InChI Create New Query Add to Query	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKey Create New Query Add to Query	ROWKJAVDOGWPAT-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H8O2
total exact mass Create New Query Add to Query	88.052429496
SMILES Create New Query Add to Query	O=C(C)C(O)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_H.mzML
standard Create New Query Add to Query	692: ACETOIN
retention time Create New Query Add to Query	2.2858812
curatr spec id Create New Query Add to Query	spec79414
scan number Create New Query Add to Query	1036
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	0.3148167900179949
normalized entropy Create New Query Add to Query	0.17570259592579557
precursor m/z Create New Query Add to Query	87.043620179637
mass accuracy Create New Query Add to Query	17.615493930862506 ppm
mass error Create New Query Add to Query	-0.0015333163629946966 Da