MassBank of North America

Spectrum MoNA037888 for CITRULLINE

Rating: ★★★★☆

SPLASH:
splash10-001i-0900000000-8877d70d23d37c331a76
Submitter:
Shuo Han

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
        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
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
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

Mass Spectral Metadata

Name	Value
precursor type Create New Query Add to Query	[M-H]-
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
formula Create New Query Add to Query	C6H13N3O3
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 negative method
origin Create New Query Add to Query	Sonnenburg_Lab_QE_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	0.05097636804621247
normalized entropy Create New Query Add to Query	0.07354335338280135
precursor m/z Create New Query Add to Query	174.0884153
mass accuracy Create New Query Add to Query	1.3786099404955007E-4 ppm
mass error Create New Query Add to Query	2.4000001985768904E-8 Da