Dataset

SPHINGOMYELIN

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N100103_FB57 contains the MS2 mass spectrum of SPHINGOMYELIN with the InChIkey LKQLRGMMMAHREN-YJFXYUILSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
SMILES C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
InChI Key LKQLRGMMMAHREN-YJFXYUILSA-N
Molecular Formula C41H83N2O6P
Exact Mass 730.599 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N100103_FB57
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:36:25.023856
MetadataModified 2025-02-08T18:49:11.336040
MetadataPublished 2022-03-23
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1609656 ChEMBL
83358 ChEBI
CB5498392 ChemicalBook
HMDB0001348 Human Metabolome Database
LMSP03010001 LipidMaps
SLM:000395267 SwissLipids
83358 Rhea
MTBLC83358 Metabolights
80339 Brenda
SCHEMBL14889266 SureChEMBL
15945359 PubChem: Thomson Pharma
05UG6280NI FDA SRS
58909-84-5 ACToR
60024704 NMRShiftDB
6453725 PubChem
PD061070 ProbesDrugs
383907-91-3 ACToR
The data in this table is sourced from UniChem at EBI.