| SpectraBase Spectrum ID |
AoNRmh0U1yP |
| Name |
PE O-12:0_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
659.488990589 u |
| Formula |
C36H70NO7P |
| InChI |
InChI=1S/C36H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-36(38)44-35(34-43-45(39,40)42-32-30-37)33-41-31-28-26-24-22-14-12-10-8-6-4-2/h13,15,17-18,35H,3-12,14,16,19-34,37H2,1-2H3,(H,39,40)/b15-13-,18-17- |
| InChIKey |
YYYHHVUMGPRYMK-SAYPXFITNA-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 |
CCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
