| SpectraBase Compound ID | 63w4ai5X6mF |
|---|---|
| InChI | InChI=1S/C95H176NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-95(98)104-93(92-103-105(99,100)102-90-89-96(3,4)5)91-101-94(97)87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,38,40,44,46,93H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-37,39,41-43,45,47-92H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,34-32-,40-38-,46-44- |
| InChIKey | AZZZHKVHBXZALJ-NETCNIGQNA-N |
| Mol Weight | 1491.4 g/mol |
| Molecular Formula | C95H176NO8P |
| Exact Mass | 1490.313359 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1QyNp5uOy5E |
|---|---|
| Name | PC 43:0_44:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1490.313358621 u |
| Formula | C95H176NO8P |
| InChI | InChI=1S/C95H176NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-95(98)104-93(92-103-105(99,100)102-90-89-96(3,4)5)91-101-94(97)87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,38,40,44,46,93H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-37,39,41-43,45,47-92H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,34-32-,40-38-,46-44- |
| InChIKey | AZZZHKVHBXZALJ-NETCNIGQNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |