MassBank of North America

Spectrum FiehnHILIC001975 for Guanidinoacetic acid

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0006-9100000000-a14bb7ea59463916a6c0
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
- 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

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	BPMFZUMJYQTVII-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H7N3O2
total exact mass Create New Query Add to Query	117.053826464
SMILES Create New Query Add to Query	O=C(O)CNC(=N)N
InChI Create New Query Add to Query	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

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	positive
scan number Create New Query Add to Query	822
retention time Create New Query Add to Query	7.805833
collision energy Create New Query Add to Query	35 eV
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	1.8669109348747737
normalized entropy Create New Query Add to Query	0.8107891172209553
precursor m/z Create New Query Add to Query	118.0611
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.899182711330607 ppm
mass error Create New Query Add to Query	-6.964640000006739E-4 Da