MassBank of North America

Spectrum VF-NPL-LTQ000405 for Cyclo(-Leu-Pro)

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-066r-0190000000-7f984b101ba0725ea661
Submitter:
Arpana Vaniya

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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1
molecular formula Create New Query Add to Query	C11H18N2O2
total exact mass Create New Query Add to Query	210.136827816
SMILES Create New Query Add to Query	O=C1N2CCCC2C(O)=NC1CC(C)C
InChIKey Create New Query Add to Query	SZJNCZMRZAUNQT-IUCAKERBSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	EXPO_A11_10ppm_POS_iTree_2.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.3961935980479252
normalized entropy Create New Query Add to Query	0.7175015756640868
precursor m/z Create New Query Add to Query	233.09500885009766
precursor type Create New Query Add to Query	M+H
mass accuracy Create New Query Add to Query	94168.51584417127 ppm
mass error Create New Query Add to Query	21.950211034097663 Da