MassBank of North America

Spectrum EMBL-MCF_spec60923 for 3-HYDROXYBUTANOIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-9100000000-47f951c51e1c51407e8d
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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      Beta hydroxy acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	104.04734412
pubchem Create New Query Add to Query	92135
InChI Create New Query Add to Query	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
InChIKey Create New Query Add to Query	WHBMMWSBFZVSSR-GSVOUGTGSA-N
molecular formula Create New Query Add to Query	C4H8O3
total exact mass Create New Query Add to Query	104.04734411599999
SMILES Create New Query Add to Query	O=C(O)CC(O)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_C.mzML
standard Create New Query Add to Query	547: 3-HYDROXYBUTANOIC ACID
retention time Create New Query Add to Query	4.8059507
curatr spec id Create New Query Add to Query	spec60923
scan number Create New Query Add to Query	2140
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	0.8569196007941655
normalized entropy Create New Query Add to Query	0.32470670158540804
precursor m/z Create New Query Add to Query	103.038623992133
mass accuracy Create New Query Add to Query	14.015364443329016 ppm
mass error Create New Query Add to Query	-0.001444123866988889 Da