Dataset

Sphingomyelin d18:1-C22:1

This MassBank record with Accession MSBNK-Chubu_Univ-UT002012 contains the MS2 mass spectrum of Sphingomyelin d18:1-C22:1 with the InChIkey OLJJWQULRPCSST-QMQRQSDPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h33,35-36,38,43-44,48H,6-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b35-33-,38-36+/t43-,44+/m1/s1
SMILES C(CCCCCCCCC=CC(O)C(COP(OCC[N+1](C)(C)C)([O-1])=O)NC(CCC=CCCCCCCCCCCCCCCCCC)=O)CCCC
InChI Key OLJJWQULRPCSST-QMQRQSDPSA-N
Molecular Formula C45H89N2O6P
Exact Mass 784.646 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Chubu_Univ-UT002012
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:49:30.981949
MetadataModified 2024-01-11T12:49:31.130241
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134755548 PubChem
The data in this table is sourced from UniChem at EBI.