| SpectraBase Spectrum ID |
8GjdH1MdevL |
| Name |
PE 34:1_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
965.781256432 u |
| Formula |
C57H108NO8P |
| InChI |
InChI=1S/C57H108NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-43-45-47-49-56(59)63-53-55(54-65-67(61,62)64-52-51-58)66-57(60)50-48-46-44-42-40-38-35-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,35,55H,3-11,13,15-17,19,22-34,36-54,58H2,1-2H3,(H,61,62)/b14-12-,21-20-,35-18- |
| InChIKey |
ZAVNRRPBNDAJAC-GTIMFTDINA-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/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
