| SpectraBase Spectrum ID |
3ccVgcXVYvR |
| Name |
PE 30:1_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
951.765606367 u |
| Formula |
C56H106NO8P |
| InChI |
InChI=1S/C56H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57)65-56(59)49-47-45-43-41-39-37-35-32-22-20-18-16-14-12-10-8-6-4-2/h14,16,20-23,54H,3-13,15,17-19,24-53,57H2,1-2H3,(H,60,61)/b16-14-,22-20-,23-21- |
| InChIKey |
AOUVYWMZBCBIJT-UQNIBARNNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
