MassBank of North America

Spectrum FiehnLib000153 for 4-acetylbutyric acid

Rating: ★★★★☆

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

SPLASH:
splash10-0udr-5910000000-433c1896a2b79f2144d8
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
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Organic compounds
- Superclass
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  Lipids and lipid-like molecules
  - Class
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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
PubChem Create New Query Add to Query	18407
InChI Create New Query Add to Query	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKey Create New Query Add to Query	MGTZCLMLSSAXLD-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H10O3
total exact mass Create New Query Add to Query	130.06299417999998
SMILES Create New Query Add to Query	O=C(O)CCCC(=O)C

Mass Spectral Metadata

Name	Value
retention index Create New Query Add to Query	378447
comment Create New Query Add to Query	minor
derivatization type Create New Query Add to Query	1 TMS; 1 MEOX
derivatization mass Create New Query Add to Query	231.129
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
guard column Create New Query Add to Query	10m
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)
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	3.044094385318306
normalized entropy Create New Query Add to Query	0.6966771290334975