| SpectraBase Spectrum ID |
3Oc9k9d0G45 |
| Name |
PE 30:4_18:5 |
| 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/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-31-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,31,36,38,42,44,51H,3-4,9-10,15-16,20,23-30,32-35,37,39-41,43,45-50,54H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,31-18-,38-36-,44-42- |
| InChIKey |
LRVMRGLJBDYNEM-ZXCJPWHONA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)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 |
