| SpectraBase Spectrum ID |
CyFfUM2MAeI |
| Name |
PE 42:1_30:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1244.078607655 u |
| Formula |
C77H146NO8P |
| InChI |
InChI=1S/C77H146NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-76(79)83-73-75(74-85-87(81,82)84-72-71-78)86-77(80)70-68-66-64-62-60-58-56-54-52-50-48-46-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,21-24,28,30,75H,3-15,17,19-20,25-27,29,31-74,78H2,1-2H3,(H,81,82)/b18-16-,23-21-,24-22-,30-28- |
| InChIKey |
JRPBFGUKOFTIGE-IAXYOMQLNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
