MassBank of North America

Spectrum RP022403 for Ortophosphate

Rating: ★★★★☆

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

SPLASH:
splash10-0002-9000000000-9cc1283f5af78eb26124
Submitter:
Philippe Kopplin

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
- Create New Query
- Add to Query
Inorganic compounds
- Superclass
  Create New Query
  Add to Query
  Homogeneous non-metal compounds
  - Class
    Create New Query
    Add to Query
    Non-metal oxoanionic compounds
    - Subclass
      Create New Query
      Add to Query
      Non-metal phosphates

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
InChIKey Create New Query Add to Query	NBIIXXVUZAFLBC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	H3O4P
total exact mass Create New Query Add to Query	97.976895206
SMILES Create New Query Add to Query	O=P(O)(O)O

External Identifier	Value
chebi Create New Query Add to Query	26078
pubchem cid Create New Query Add to Query	1004
chemspider Create New Query Add to Query	979

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	RP022403
date Create New Query Add to Query	2017.10.25
author Create New Query Add to Query	BGC, Helmholtz Zentrum Muenchen
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	97.9769
instrument Create New Query Add to Query	maXis plus UHR-ToF-MS, Bruker Daltonics
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	40
column Create New Query Add to Query	BEH C18 1.7um, 2.1x100mm, Waters
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
flow rate Create New Query Add to Query	400 uL/min
retention time Create New Query Add to Query	0.658 min
SOLVENT A Create New Query Add to Query	Water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	ACN with 0.1% formic acid
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.4.0
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	98.9842
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	6.720325061915391 ppm
mass error Create New Query Add to Query	-6.652059999936455E-4 Da