MassBank of North America

Spectrum VF-NPL-LTQ006134 for PYROCATECHUIC ACID

Rating: ★★★☆☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0002-0900000000-61e58c9cfb7cd0ef9933
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
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C1_1_p8_B03_POS_iTree_02.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.6344413066882616
normalized entropy Create New Query Add to Query	0.915305326894269
precursor m/z Create New Query Add to Query	192.98041342458419
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	207073.24667537186 ppm
mass error Create New Query Add to Query	39.96108075258417 Da