MassBank of North America

Spectrum KO002371 for 2-Amino-2-(hydroxymethyl)-1,3-propanediol

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-9000000000-eb66f99d48d2027e0fb2
Submitter:
Yuji Kakazu

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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  Organic nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Alkanolamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
InChIKey Create New Query Add to Query	LENZDBCJOHFCAS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H11NO3
total exact mass Create New Query Add to Query	121.073893212
SMILES Create New Query Add to Query	OCC(N)(CO)CO

External Identifier	Value
cas Create New Query Add to Query	77-86-1
kegg Create New Query Add to Query	C07182
pubchem sid Create New Query Add to Query	9391

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002371
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID A194
exact mass Create New Query Add to Query	121.07389
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8721761542039035
normalized entropy Create New Query Add to Query	0.6913373147373356
precursor m/z Create New Query Add to Query	122
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	671.0099344262443 ppm
mass error Create New Query Add to Query	-0.0818632120000018 Da