MassBank of North America

Spectrum FiehnHILIC001296 for Leucine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-001i-0900000000-edb33eded6b2ff8f8193
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

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	ROHFNLRQFUQHCH-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H13NO2
total exact mass Create New Query Add to Query	131.094628656
SMILES Create New Query Add to Query	O=C(O)C(N)CC(C)C
InChI Create New Query Add to Query	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
ionization mode Create New Query Add to Query	negative
retention time Create New Query Add to Query	7.044667
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
scan number Create New Query Add to Query	1147
instrument type Create New Query Add to Query	LC-ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
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	0.32978007021690314
normalized entropy Create New Query Add to Query	0.1694734314310465
precursor m/z Create New Query Add to Query	130.0863
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	8.091982015116352 ppm
mass error Create New Query Add to Query	-0.0010526560000130303 Da