| SpectraBase Spectrum ID |
CjdJQDT7Cus |
| Name |
PE O-21:2_28:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
907.739391619 u |
| Formula |
C54H102NO7P |
| InChI |
InChI=1S/C54H102NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55)51-59-49-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,53H,3-13,18-19,24-52,55H2,1-2H3,(H,57,58)/b16-14-,17-15-,22-20-,23-21- |
| InChIKey |
QCAGGUJLWGXOCM-ZPPAUJSGNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
