MassBank of North America

Spectrum PT203320 for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Rating: ★★★★☆

Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-0v4i-0900000000-f9f378af3d47ab006806
Submitter:
ReSpect Consortium

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
compound class Create New Query Add to Query	Vitamin
exact mass Create New Query Add to Query	169.18
molecular formula Create New Query Add to Query	C8H11NO3
total exact mass Create New Query Add to Query	169.07389321199997
SMILES Create New Query Add to Query	OC=1C(=NC=C(C1CO)CO)C
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

External Identifier	Value
cas number Create New Query Add to Query	65-23-6

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PT203320
author Create New Query Add to Query	Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
copyright Create New Query Add to Query	Copyright(C) 2009 Plant Science Center, RIKEN
instrument Create New Query Add to Query	Q-Tof Premier, Waters
instrument type Create New Query Add to Query	LC-Q-TOF/MS
ionization Create New Query Add to Query	ESI
source temperature Create New Query Add to Query	120 C
precursor selection Create New Query Add to Query	Q
fragmentation equipment Create New Query Add to Query	Q
fragmentation method Create New Query Add to Query	LOW-ENERGY CID
collision energy Create New Query Add to Query	Ramp 5-45 V
spectrum analyzer type Create New Query Add to Query	TOF
data format Create New Query Add to Query	Continuum
solvent Create New Query Add to Query	CH3CN/H2O
capillary voltage Create New Query Add to Query	3.0 kV
sampling cone Create New Query Add to Query	35.0 V
ion type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.989106808214257
normalized entropy Create New Query Add to Query	0.8638581107236415
precursor m/z Create New Query Add to Query	168.06609
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	3.1369326196627867 ppm
mass error Create New Query Add to Query	-5.272119999801816E-4 Da