MassBank of North America

Spectrum EMBL-MCF_spec81641 for 2,5-Dihydroxybenzoic acid

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0900000000-4777b07b8d18350c41ea
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	3469
monoisotopic mass Create New Query Add to Query	154.02660867
InChI Create New Query Add to Query	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey Create New Query Add to Query	WXTMDXOMEHJXQO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H6O4
total exact mass Create New Query Add to Query	154.026608672
SMILES Create New Query Add to Query	O=C(O)C1=CC(O)=CC=C1O

Mass Spectral Metadata

Name	Value
scan number Create New Query Add to Query	2104
dataset Create New Query Add to Query	IROA_PLATE_neg_6_A.mzML
standard Create New Query Add to Query	702: 2,5-Dihydroxybenzoic acid
retention time Create New Query Add to Query	4.8870741
curatr spec id Create New Query Add to Query	spec81641
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	1.3957535443183222
normalized entropy Create New Query Add to Query	0.43361521856018553
precursor m/z Create New Query Add to Query	153.018228106683
mass accuracy Create New Query Add to Query	7.2185211570814065 ppm
mass error Create New Query Add to Query	-0.0011045653170072 Da