| SpectraBase Spectrum ID |
9FxhnBohT05 |
| Name |
PE O-18:3_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
669.473340525 u |
| Formula |
C37H68NO7P |
| InChI |
InChI=1S/C37H68NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h5,7,10-13,16-17,36H,3-4,6,8-9,14-15,18-35,38H2,1-2H3,(H,40,41)/b7-5-,12-10-,13-11-,17-16- |
| InChIKey |
LBYZIZQGNMZQSV-SGVZYWSQNA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
