| SpectraBase Spectrum ID |
LQwCT1DQW6G |
| Name |
PE 36:3_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
957.718656174 u |
| Formula |
C57H100NO8P |
| InChI |
InChI=1S/C57H100NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-56(59)63-53-55(54-65-67(61,62)64-52-51-58)66-57(60)50-48-46-44-42-40-37-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,22-23,37,40,44,46,55H,3-5,7,9-11,13,16,18,21,24-36,38-39,41-43,45,47-54,58H2,1-2H3,(H,61,62)/b8-6-,14-12-,17-15-,20-19-,23-22-,40-37-,46-44- |
| InChIKey |
PHJKDHCJYHHJAC-ZOPWDCHNNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\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 |
