| SpectraBase Spectrum ID |
5B4wP16NlCa |
| Name |
PE 16:1_34:8 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
925.656055916 u |
| Formula |
C55H92NO8P |
| InChI |
InChI=1S/C55H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,26-27,29-30,32-33,53H,3-4,6,8-10,12,15,19,22,25,28,31,34-52,56H2,1-2H3,(H,59,60)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32- |
| InChIKey |
GJZJJRPAPDRNJY-XIFBRVJBNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |
