MassBank of North America

Spectrum FiehnLib000662 for alanine-alanine

Rating: ★★★★☆

Originally submitted to the RTX5 Fiehn Library for Metabolic Profiling as FiehnLib

SPLASH:
splash10-014i-0900000000-8c6c90ec8315f93e4ad4
Submitter:
Oliver Fiehn

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
        Peptides

Compound Metadata

Name	Value
PubChem Create New Query Add to Query	601
InChI Create New Query Add to Query	InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
InChIKey Create New Query Add to Query	DEFJQIDDEAULHB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H12N2O3
total exact mass Create New Query Add to Query	160.084792244
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C(N)C)C

Mass Spectral Metadata

Name	Value
chromatogram Create New Query Add to Query	051128bylcs08
retention index Create New Query Add to Query	523149
comment Create New Query Add to Query	peak 1
derivatization type Create New Query Add to Query	2 TMS
derivatization mass Create New Query Add to Query	304.164
ms level Create New Query Add to Query	MS1
instrument Create New Query Add to Query	Leco Pegasus IV
instrument type Create New Query Add to Query	GC-EI-TOF
ion source temperature Create New Query Add to Query	250C
transfer line temperature Create New Query Add to Query	230C
ionization energy Create New Query Add to Query	-70 eV
scan range Create New Query Add to Query	80-500 Da
column Create New Query Add to Query	Restek Corporation Rtx-5Sil MS (30 m length x 0.25 mm internal diameter with 0.25 µm film made of 95% dimethyl/5%diphenylpolysiloxane)
guard column Create New Query Add to Query	10m
mobile phase Create New Query Add to Query	helium
column temperature Create New Query Add to Query	50-330°C
flow rate Create New Query Add to Query	1 mL min-1
injection volume Create New Query Add to Query	0.5 µL
injection Create New Query Add to Query	25 splitless time into a multi-baffled glass liner
injection temperature Create New Query Add to Query	50°C ramped to 250°C by 12°C s-1
oven temperature Create New Query Add to Query	50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min.
detector voltage Create New Query Add to Query	1800 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8528247114358691
normalized entropy Create New Query Add to Query	0.4507131020446594