MassBank of North America

Spectrum EMBL-MCF_spec76868 for 4-HYDROXYBENZALDEHYDE

Rating: ★★★★★

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

SPLASH:
splash10-00di-0900000000-6c03a6869efb5d2a88f7
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic oxygen compounds
  - Class
    Create New Query
    Add to Query
    Organooxygen compounds
    - Subclass
      Create New Query
      Add to Query
      Carbonyl compounds
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Aldehydes
        Intermediate Parent 2
        Create New Query
        Add to Query
        Aryl-aldehydes
        Intermediate Parent 3
        Create New Query
        Add to Query
        Benzaldehydes

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	122.03677943
pubchem Create New Query Add to Query	126
InChI Create New Query Add to Query	InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey Create New Query Add to Query	RGHHSNMVTDWUBI-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H6O2
total exact mass Create New Query Add to Query	122.036779432
SMILES Create New Query Add to Query	O=CC1=CC=C(O)C=C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_G.mzML
standard Create New Query Add to Query	683: 4-HYDROXYBENZALDEHYDE
retention time Create New Query Add to Query	2.5281668
curatr spec id Create New Query Add to Query	spec76868
scan number Create New Query Add to Query	1127
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	0.36862660591270424
normalized entropy Create New Query Add to Query	0.14834625918207173
precursor m/z Create New Query Add to Query	121.028104755134
mass accuracy Create New Query Add to Query	11.556628675902033 ppm
mass error Create New Query Add to Query	-0.0013986768660032567 Da