MassBank of North America

Spectrum EMBL-MCF_spec155991 for PYRIDOXAL

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0900000000-2530d262f8b5cf560562
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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  Organoheterocyclic compounds
  - Class
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    Pyridines and derivatives
    - Subclass
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      Pyridine carboxaldehydes

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	1050
monoisotopic mass Create New Query Add to Query	167.05824315
InChI Create New Query Add to Query	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey Create New Query Add to Query	RADKZDMFGJYCBB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H9NO3
total exact mass Create New Query Add to Query	167.058243148
SMILES Create New Query Add to Query	O=CC1=C(O)C(=NC=C1CO)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_6_D.mzML
standard Create New Query Add to Query	747: PYRIDOXAL
retention time Create New Query Add to Query	19.182509
curatr spec id Create New Query Add to Query	spec155991
scan number Create New Query Add to Query	6542
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	positive
spectral entropy Create New Query Add to Query	1.112052531966617
normalized entropy Create New Query Add to Query	0.26944907245962313
precursor m/z Create New Query Add to Query	168.065395608595
mass accuracy Create New Query Add to Query	4.864412463048454 ppm
mass error Create New Query Add to Query	-8.175394050056184E-4 Da