MassBank of North America

Spectrum PR100187 for 4-hydroxy-benzoate

Rating: ★★★★☆

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

SPLASH:
splash10-0072-6900000000-ba06f5c422d59cd10cea
Submitter:
RIKEN Plant Science Center Team

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
compound class Create New Query Add to Query	Carboxylic acids
InChI Create New Query Add to Query	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey Create New Query Add to Query	FJKROLUGYXJWQN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H6O3
total exact mass Create New Query Add to Query	138.03169405199998
SMILES Create New Query Add to Query	O=C(O)C1=CC=C(O)C=C1

External Identifier	Value
cas Create New Query Add to Query	99-96-7
chemspider Create New Query Add to Query	132
kegg Create New Query Add to Query	C00156
knapsack Create New Query Add to Query	C00000856
pubchem cid Create New Query Add to Query	135

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR100187
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	Acquisition and generation of the data is financially supported in part by CREST/JST.
exact mass Create New Query Add to Query	138.03169
instrument Create New Query Add to Query	UPLC Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	Ramp 5-60 V
data format Create New Query Add to Query	Continuum
desolvation gas flow Create New Query Add to Query	600.0 L/Hr
desolvation temperature Create New Query Add to Query	420 C
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
ionization Create New Query Add to Query	ESI
scanning Create New Query Add to Query	1.0 sec/scan (m/z = 50-1000)
source temperature Create New Query Add to Query	120 C
capillary voltage Create New Query Add to Query	3.0 kV
sampling cone Create New Query Add to Query	23.0 V
SOLVENT Create New Query Add to Query	CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.0606721050053287
normalized entropy Create New Query Add to Query	0.96546535656471
precursor m/z Create New Query Add to Query	139.03949
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.2518170195899705 ppm
mass error Create New Query Add to Query	-1.7405199997710952E-4 Da