| SpectraBase Spectrum ID |
D1hfooctapq |
| Name |
PE O-16:2_8:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
561.379440138 u |
| Formula |
C29H56NO7P |
| InChI |
InChI=1S/C29H56NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24-34-26-28(27-36-38(32,33)35-25-23-30)37-29(31)22-20-18-8-6-4-2/h7,9,11-12,28H,3-6,8,10,13-27,30H2,1-2H3,(H,32,33)/b9-7-,12-11- |
| InChIKey |
YRMLEIZAFHGKHH-BWGIOWMMNA-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 |
CCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
