MassBank of North America

Spectrum RIKENOxPLs000117 for PC(18:0/17-HDoHE)

Rating: ★★★★☆

Originally submitted to the RIKEN IMS Oxidized Phospholipids as RIKEN IMS Oxidized Phospholipids

SPLASH:
splash10-001i-0032000096-5909254e0935a9d5baaa
Submitter:
Ryohei Aoyagi

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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      Glycerophosphocholines

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C48H84NO9P
total exact mass Create New Query Add to Query	849.588369898
SMILES Create New Query Add to Query	O=C(OCC(OC(=O)CCC=CCC=CCC=CCC=CC=CC(O)CC=CCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC
InChI Create New Query Add to Query	InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-28-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-29-26-23-20-17-18-21-24-27-30-34-38-45(50)37-33-9-7-2/h9,18,20-21,23,27,29-30,32-34,38,45-46,50H,6-8,10-17,19,22,24-26,28,31,35-37,39-44H2,1-5H3/b21-18-,23-20-,30-27-,32-29-,33-9-,38-34-
InChIKey Create New Query Add to Query	SKVKYYZSUDDRPE-QLVYEJMGSA-N

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-QTOF
column Create New Query Add to Query	Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um)
instrument Create New Query Add to Query	Sciex TripleTOF5600
author Create New Query Add to Query	Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN IMS, Japan
license Create New Query Add to Query	CC-BY
collision energy Create New Query Add to Query	30-50 eV
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.5370360273392956
normalized entropy Create New Query Add to Query	0.8578361402501743
precursor m/z Create New Query Add to Query	908.6022228
precursor type Create New Query Add to Query	[M+HAc-H]-