MassBank of North America

Spectrum EMBL-MCF_spec74856 for 3,4-DIHYDROXYBENZOATE

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0900000000-9c92a33897dd9b7a8397
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
monoisotopic mass Create New Query Add to Query	154.02660867
pubchem Create New Query Add to Query	72
InChI Create New Query Add to Query	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKey Create New Query Add to Query	YQUVCSBJEUQKSH-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=C(O)C(O)=C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_E.mzML
standard Create New Query Add to Query	658: 3,4-DIHYDROXYBENZOATE
retention time Create New Query Add to Query	8.2022435
curatr spec id Create New Query Add to Query	spec74856
scan number Create New Query Add to Query	3578
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	0.8193793062989383
normalized entropy Create New Query Add to Query	0.3194524304798971
precursor m/z Create New Query Add to Query	153.01820424166
mass accuracy Create New Query Add to Query	7.374484268875028 ppm
mass error Create New Query Add to Query	-0.0011284303400316276 Da