MassBank of North America

Spectrum FiehnHILIC002249 for Phenylphosphoric acid

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-004i-9200000000-ad773636ed112565c058
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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    Organic phosphoric acids and derivatives
    - Subclass
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      Phosphate esters
      - Intermediate Parent 1
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        Aryl phosphates
        Intermediate Parent 2
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        Aryl phosphomonoesters

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	CMPQUABWPXYYSH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H7O4P
total exact mass Create New Query Add to Query	174.008195334
SMILES Create New Query Add to Query	O=P(O)(O)OC=1C=CC=CC1
InChI Create New Query Add to Query	InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

Mass Spectral Metadata

Name	Value
collision energy spread Create New Query Add to Query	15 eV
ionization mode Create New Query Add to Query	positive
isotope Create New Query Add to Query	M + 0
retention time Create New Query Add to Query	6.718917
scan number Create New Query Add to Query	822
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
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	0.8447227762126974
normalized entropy Create New Query Add to Query	0.52485577087913
precursor m/z Create New Query Add to Query	175.0145
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	9.515405866341363 ppm
mass error Create New Query Add to Query	-0.0016653339999948003 Da