MassBank of North America

Spectrum MT000123 for 4-Pyridoxic acid

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-000i-0900000000-79e29b063e250dd7037b
Submitter:
Anne Evans

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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      Pyridinecarboxylic acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
InChIKey Create New Query Add to Query	HXACOUQIXZGNBF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H9NO4
total exact mass Create New Query Add to Query	183.05315776799998
SMILES Create New Query Add to Query	O=C(O)C1=C(O)C(=NC=C1CO)C

External Identifier	Value
hmdb Create New Query Add to Query	HMDB00017
cas Create New Query Add to Query	82-82-6
kegg Create New Query Add to Query	C00847

Mass Spectral Metadata

Name	Value
precursor m/z Create New Query Add to Query	182.1
accession Create New Query Add to Query	MT000123
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	183.05316
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.32750136474412134
normalized entropy Create New Query Add to Query	0.18278199187373012
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	297.18963207033244 ppm
mass error Create New Query Add to Query	0.05411823200000754 Da