MassBank of North America

Spectrum EMBL-MCF_spec68623 for 4-HYDROXYBENZOATE

Rating: ★★★★★

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

SPLASH:
splash10-0006-9100000000-a96b750c82b436b9e507
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	138.03169405
pubchem Create New Query Add to Query	135
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_A.mzML
standard Create New Query Add to Query	610: 4-HYDROXYBENZOATE
retention time Create New Query Add to Query	7.3456779
curatr spec id Create New Query Add to Query	spec68623
scan number Create New Query Add to Query	3188
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	0.6149899790985707
normalized entropy Create New Query Add to Query	0.2670867543483054
precursor m/z Create New Query Add to Query	137.023145655902
mass accuracy Create New Query Add to Query	9.285993923856052 ppm
mass error Create New Query Add to Query	-0.0012723960979883486 Da