MassBank of North America

Spectrum MoNA024283 for CITRULLINE

Rating: ★★★★☆

SPLASH:
splash10-001i-0900000000-ff99289ae71ead22cf62
Submitter:
Ethan Stanciffe

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
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
InChIKey Create New Query Add to Query	RHGKLRLOHDJJDR-BYPYZUCNSA-N
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

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument Create New Query Add to Query	Thermo Scientific Orbitrap ID-X
instrument type Create New Query Add to Query	LC-ESI-Orbitrap
column Create New Query Add to Query	Flow Injection
ionization Create New Query Add to Query	ESI
collision energy Create New Query Add to Query	HCD (NCE 40%)
formula Create New Query Add to Query	C6H13N3O3
molecular weight Create New Query Add to Query	175.0
exact mass Create New Query Add to Query	175.09569
origin Create New Query Add to Query	IROA_DB_for_mona_filtered_exported_addedInfo.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.38531200253523334
normalized entropy Create New Query Add to Query	0.11019910460986634
precursor m/z Create New Query Add to Query	174.08839
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.14519061266722022 ppm
mass error Create New Query Add to Query	-2.5276000002349974E-5 Da