| SpectraBase Spectrum ID |
3a0acvUUxHh |
| Name |
PE 20:2_28:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
897.624755788 u |
| Formula |
C53H88NO8P |
| InChI |
InChI=1S/C53H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54)49-59-52(55)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22-23,25-26,28,30,34,36,51H,3-4,6,8-10,15-16,21,24,27,29,31-33,35,37-50,54H2,1-2H3,(H,57,58)/b7-5-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,30-28-,36-34- |
| InChIKey |
HGLARUMMBICWER-FNZQDWOTNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\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 |
