MassBank of North America

Spectrum EMBL-MCF_spec102796 for PYRIDOXINE

Rating: ★★★★★

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

SPLASH:
splash10-0udi-0900000000-f5d8d999ced1fb49f5ff
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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      Pyridoxines

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	169.07389321
pubchem Create New Query Add to Query	1054
InChI Create New Query Add to Query	InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey Create New Query Add to Query	LXNHXLLTXMVWPM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H11NO3
total exact mass Create New Query Add to Query	169.073893212
SMILES Create New Query Add to Query	OC=1C(=NC=C(C1CO)CO)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_1_G.mzML
standard Create New Query Add to Query	310: PYRIDOXINE
retention time Create New Query Add to Query	2.0466813
curatr spec id Create New Query Add to Query	spec102796
scan number Create New Query Add to Query	686
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	0.859496513692809
normalized entropy Create New Query Add to Query	0.28230914085018455
precursor m/z Create New Query Add to Query	170.08071997203
mass accuracy Create New Query Add to Query	6.72174935630173 ppm
mass error Create New Query Add to Query	-0.0011432399699913276 Da