MassBank of North America

Spectrum EMBL-MCF_spec73429 for 2,3-DIHYDROXYBENZOATE

Rating: ★★★★★

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

SPLASH:
splash10-0pb9-0900000000-05a2512ce290001082d3
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
      - Intermediate Parent 1
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        Hydroxybenzoic acid derivatives
        Intermediate Parent 2
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        Salicylic acid and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	154.02660867
pubchem Create New Query Add to Query	19
InChI Create New Query Add to Query	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChIKey Create New Query Add to Query	GLDQAMYCGOIJDV-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)C=1C=CC=C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_D.mzML
standard Create New Query Add to Query	646: 2,3-DIHYDROXYBENZOATE
retention time Create New Query Add to Query	5.1511748
curatr spec id Create New Query Add to Query	spec73429
scan number Create New Query Add to Query	2288
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	0.9059003142130483
normalized entropy Create New Query Add to Query	0.3197430635125067
precursor m/z Create New Query Add to Query	153.018159580424
mass accuracy Create New Query Add to Query	7.666355282521355 ppm
mass error Create New Query Add to Query	-0.0011730915760210792 Da