MassBank of North America

Spectrum FiehnHILIC002645 for Citrulline

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-001i-0900000000-eab38a193a783828cfef
Submitter:
Megan Showalter

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
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	negative
scan number Create New Query Add to Query	1172
collision energy Create New Query Add to Query	35 eV
retention time Create New Query Add to Query	8.417916
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	174.0875
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	5.257563007112119 ppm
mass error Create New Query Add to Query	-9.15276000000631E-4 Da