Dataset

CL 14_1_22_1_22_1_22_1

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N101627_9CB7 contains the MS2 mass spectrum of CL 14_1_22_1_22_1_22_1 with the InChIkey GFRCOIQJEYHQID-VIPLGEKESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C89H166O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-47-50-54-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-53-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-49-46-43-40-37-34-31-27-23-19-15-11-7-3)80-100-87(92)74-70-66-62-58-55-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2/h20,24,32-37,83-85,90H,5-19,21-23,25-31,38-82H2,1-4H3,(H,95,96)(H,97,98)/b24-20-,35-32-,36-33-,37-34-/t83?,84-,85-/m1/s1
SMILES P(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)=O)=O
InChI Key GFRCOIQJEYHQID-VIPLGEKESA-N
Molecular Formula C89H166O17P2
Exact Mass 1569.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N101627_9CB7
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:33:18.374548
MetadataModified 2024-01-11T09:33:18.580168
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
9547188 PubChem
J3.122.807G Nikkaji
LMGP12010005 LipidMaps
The data in this table is sourced from UniChem at EBI.