MassBank of North America

Spectrum LipidBlast470429 for PI 31:4

Rating: ★★★★☆

Originally submitted to the LipidBlast In-Silico MS/MS Database for Lipid Identification as LipidBlast

SPLASH:
splash10-000i-0070030900-d82a28a3d0d4f6db5d9e
Submitter:
Tobias Kind

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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  Lipids and lipid-like molecules
  - Class
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    Glycerophospholipids
    - Subclass
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      Glycerophosphoinositols

Compound Metadata

Name	Value
compound class Create New Query Add to Query	PI
molecular formula Create New Query Add to Query	C40H69O13P
total exact mass Create New Query Add to Query	788.447578898
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b7-5-,13-11-,17-16-,21-19-
InChIKey Create New Query Add to Query	VZMQKTBHMFCQFB-SQTULVBBSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	3.34 min
collision energy Create New Query Add to Query	45 V
collision energy spread Create New Query Add to Query	15 V
instrument type Create New Query Add to Query	in-silico QTOF
instrument Create New Query Add to Query	SCIEX 5600
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
author Create New Query Add to Query	Tobias Kind, Hiroshi Tsugawa
spectral entropy Create New Query Add to Query	1.7928157474868307
normalized entropy Create New Query Add to Query	0.815945609738414
precursor m/z Create New Query Add to Query	787.43976
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.6894470250462351 ppm
mass error Create New Query Add to Query	-5.428979999351213E-4 Da