MassBank of North America

Spectrum VF-NPL-LTQ000242 for L-citrulline

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-004i-0900000000-f4bcfe2d5ace211654d4
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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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
molecular formula Create New Query Add to Query	C6H13N3O3
total exact mass Create New Query Add to Query	175.095691276
SMILES Create New Query Add to Query	O=C(O)C(N)CCCNC(=N)O
InChIKey Create New Query Add to Query	RHGKLRLOHDJJDR-BYPYZUCNSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	120_66_POS_iTree_04.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	0.899034406272174
normalized entropy Create New Query Add to Query	0.6485162397587095
precursor m/z Create New Query Add to Query	193.02892329775054
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	98122.64244221298 ppm
mass error Create New Query Add to Query	18.94050802175053 Da