MassBank of North America

Spectrum VF-NPL-QEHF002881 for PYROCATECHUIC ACID

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0pb9-0900000000-11997bc5a60439f10d24
Submitter:
Arpana Vaniya

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
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)
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
InChIKey Create New Query Add to Query	GLDQAMYCGOIJDV-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	35HCD
raw filename Create New Query Add to Query	NP_C1_1_p8_B03_NEG_QEHF_16.raw
averaged scans Create New Query Add to Query	7
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	1.0552725195654653
normalized entropy Create New Query Add to Query	0.24838736056967556
precursor m/z Create New Query Add to Query	153.0193328857422
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.0013968311377534123 ppm
mass error Create New Query Add to Query	2.137421688530594E-7 Da