MassBank of North America

Spectrum EMBL-MCF_spec81944 for AZELAIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-004i-0900000000-ac8e0aa910dc6fa6ce9d
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	188.10485899
pubchem Create New Query Add to Query	2266
InChI Create New Query Add to Query	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
InChIKey Create New Query Add to Query	BDJRBEYXGGNYIS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H16O4
total exact mass Create New Query Add to Query	188.104858992
SMILES Create New Query Add to Query	O=C(O)CCCCCCCC(=O)O

Mass Spectral Metadata

Name	Value
scan number Create New Query Add to Query	3582
dataset Create New Query Add to Query	IROA_PLATE_neg_6_A.mzML
standard Create New Query Add to Query	711: AZELAIC ACID
retention time Create New Query Add to Query	8.4113206
curatr spec id Create New Query Add to Query	spec81944
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	1.6521984271741696
normalized entropy Create New Query Add to Query	0.47252820082025404
precursor m/z Create New Query Add to Query	187.096822491421
mass accuracy Create New Query Add to Query	4.06474342478229 ppm
mass error Create New Query Add to Query	-7.605005790196628E-4 Da