MassBank of North America

Spectrum KO000367 for Bis(p-nitrophenyl)phosphate

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-000i-0009000000-7961acf93ea4ca39ae8e
Submitter:
Yuji Kakazu

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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKey Create New Query Add to Query	MHSVUSZEHNVFKW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H9N2O8P
total exact mass Create New Query Add to Query	340.009651878
SMILES Create New Query Add to Query	O=N(=O)C1=CC=C(OP(=O)(O)OC2=CC=C(C=C2)N(=O)=O)C=C1

External Identifier	Value
cas Create New Query Add to Query	645-15-8
kegg Create New Query Add to Query	C03779
pubchem sid Create New Query Add to Query	6530

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000367
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID B069
exact mass Create New Query Add to Query	340.00965
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.08157858209723257
normalized entropy Create New Query Add to Query	0.05068762296884992
precursor m/z Create New Query Add to Query	339
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	7.008489675543892 ppm
mass error Create New Query Add to Query	-0.0023758780000093793 Da