| SpectraBase Spectrum ID |
C9k6dfJxj8p |
| Name |
PE O-18:1_18:2;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
759.541420085 u |
| Formula |
C41H78NO9P |
| InChI |
InChI=1S/C41H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-35-47-37-40(38-49-52(45,46)48-36-34-42)50-41(43)33-29-25-22-19-17-18-21-24-28-32-39(51-44)31-27-6-4-2/h12-13,21,24,28,32,39-40,44H,3-11,14-20,22-23,25-27,29-31,33-38,42H2,1-2H3,(H,45,46)/b13-12-,24-21-,32-28+ |
| InChIKey |
QKYAYRVXUOPQID-GRSRBQDVNA-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 |
CCCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(CCCCC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
