| SpectraBase Spectrum ID |
IyKYfHzKiyG |
| Name |
PE 44:1_42:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1442.313358621 u |
| Formula |
C91H176NO8P |
| InChI |
InChI=1S/C91H176NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(93)97-87-89(88-99-101(95,96)98-86-85-92)100-91(94)84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,21-24,89H,3-15,17,19-20,25-88,92H2,1-2H3,(H,95,96)/b18-16-,23-21-,24-22- |
| InChIKey |
VQDFUSSDCAOQOG-DTXVDQHXNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
