MassBank of North America

Spectrum FiehnHILIC000945 for 3,5-Dihydroxyphenylglycine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-000i-6900000000-04eb0d77ee92024de0fd
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	IFXDBKRFNXPGNO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H9NO4
total exact mass Create New Query Add to Query	183.053157768
SMILES Create New Query Add to Query	O=C(O)CNC=1C=C(O)C=C(O)C1
InChI Create New Query Add to Query	InChI=1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	1.8299995353313407
retention time Create New Query Add to Query	8.177533
isotope Create New Query Add to Query	M + 0
scan number Create New Query Add to Query	1330
ionization mode Create New Query Add to Query	negative
collision energy Create New Query Add to Query	HCD (NCE 20-30-40%)
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)
normalized entropy Create New Query Add to Query	0.8328686808837357
precursor m/z Create New Query Add to Query	182.0449
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	5.392999199662298 ppm
mass error Create New Query Add to Query	-9.81768000002603E-4 Da