MassBank of North America

Spectrum PB003703 for Nicotianamine

Rating: ★★★★☆

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

SPLASH:
splash10-0ff9-4910000000-d2f3de597afdc8b46db7
Submitter:
IPB Halle Team

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives
        Intermediate Parent 3
        Create New Query
        Add to Query
        Alpha amino acids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey Create New Query Add to Query	KRGPXXHMOXVMMM-CIUDSAMLSA-N
molecular formula Create New Query Add to Query	C12H21N3O6
total exact mass Create New Query Add to Query	303.143035392
SMILES Create New Query Add to Query	O=C(O)C(N)CCNC(C(=O)O)CCN1CCC1C(=O)O

External Identifier	Value
pubchem cid Create New Query Add to Query	9882882

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB003703
date Create New Query Add to Query	2016.01.19 (Created 2009.04.22, modified 2013.06.04)
author Create New Query Add to Query	Schmidt J, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	303.14303
instrument Create New Query Add to Query	TSQ 7000
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	35 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	3.086580751289808
normalized entropy Create New Query Add to Query	0.8311622060505918
precursor type Create New Query Add to Query	[M-H]-
precursor m/z Create New Query Add to Query	302.135759392
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da