MassBank of North America

Spectrum FiehnLib000835 for phenaceturic aciid

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9610000000-b8948d031afc0e4b8f78
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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  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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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
PubChem Create New Query Add to Query	68144
InChI Create New Query Add to Query	InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
InChIKey Create New Query Add to Query	UTYVDVLMYQPLQB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H11NO3
total exact mass Create New Query Add to Query	193.07389321199997
SMILES Create New Query Add to Query	O=C(O)CN=C(O)CC=1C=CC=CC1

Mass Spectral Metadata

Name	Value
chromatogram Create New Query Add to Query	051104bylcs27
retention index Create New Query Add to Query	655082
comment Create New Query Add to Query	peak 1
derivatization type Create New Query Add to Query	1 TMS
derivatization mass Create New Query Add to Query	265.113
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	2.7625765472050205
normalized entropy Create New Query Add to Query	0.6775110186502303