MassBank of North America

Spectrum EMBL-MCF_spec303734 for ADIPIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-0f8a-5900000000-ab5404a2f494ce12e960
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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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	146.0579088
pubchem Create New Query Add to Query	196
InChI Create New Query Add to Query	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey Create New Query Add to Query	WNLRTRBMVRJNCN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H10O4
total exact mass Create New Query Add to Query	146.0579088
SMILES Create New Query Add to Query	O=C(O)CCCCC(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_83.mzML
standard Create New Query Add to Query	724: ADIPIC ACID
retention time Create New Query Add to Query	1.7136187
curatr spec id Create New Query Add to Query	spec303734
scan number Create New Query Add to Query	880
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	1.3944206649310475
normalized entropy Create New Query Add to Query	0.5283783149698899
precursor m/z Create New Query Add to Query	145.049353828606
mass accuracy Create New Query Add to Query	8.817491152193488 ppm
mass error Create New Query Add to Query	-0.001278971394015116 Da