MassBank of North America

Spectrum VF-NPL-LTQ000435 for H-Pro-Hyp-OH

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-056r-0900000000-8f8479c1de727d2ef761
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
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Peptides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)
molecular formula Create New Query Add to Query	C10H16N2O4
total exact mass Create New Query Add to Query	228.111006992
SMILES Create New Query Add to Query	O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1
InChIKey Create New Query Add to Query	ONPXCLZMBSJLSP-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	EXPO_A4_10ppm_NEG_iTree_2.raw
ionization mode Create New Query Add to Query	negative
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	0.8927191566088319
normalized entropy Create New Query Add to Query	0.8125879947065856
precursor m/z Create New Query Add to Query	227.13416561003655
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	133.99401166617045 ppm
mass error Create New Query Add to Query	0.03043461803653713 Da