| SpectraBase Spectrum ID |
5A1COcDUAlS |
| Name |
PE 36:0_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
927.765606367 u |
| Formula |
C54H106NO8P |
| InChI |
InChI=1S/C54H106NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55)63-54(57)47-45-43-41-38-14-12-10-8-6-4-2/h8,10,52H,3-7,9,11-51,55H2,1-2H3,(H,58,59)/b10-8- |
| InChIKey |
BAOPKMKQJDVAMD-NTMALXAHNA-N |
| Ion Polarity |
N |
| 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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
