MassBank of North America

Spectrum WA000504 for Gentisic acid

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0udi-0900000000-21d769d49beafc326c0f
Submitter:
Nihon Waters

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Benzoic acids and derivatives

Compound Metadata

Name	Value
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

External Identifier	Value
cas Create New Query Add to Query	490-79-9

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000504
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	154.02661
instrument Create New Query Add to Query	ZQ, Waters
instrument type Create New Query Add to Query	LC-ESI-Q
ms level Create New Query Add to Query	MS1
ionization Create New Query Add to Query	ESI
retention time Create New Query Add to Query	9.250 min
column Create New Query Add to Query	2.1 mm id - 3. 5{mu}m XTerra C18MS
column temperature Create New Query Add to Query	35 C
sampling cone Create New Query Add to Query	30 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.7848620627755586
normalized entropy Create New Query Add to Query	0.48766221841297364