| SpectraBase Spectrum ID |
CYn0Fq6nQoW |
| Name |
PE 16:0_20:5;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.479213748 u |
| Formula |
C41H72NO12P |
| InChI |
InChI=1S/C41H72NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-40(43)48-32-35(33-50-55(46,47)49-30-29-42)51-41(44)26-22-18-17-20-24-36-37(39-31-38(36)53-54-39)28-27-34(52-45)23-19-6-4-2/h6,17,19-20,27-28,34-39,45H,3-5,7-16,18,21-26,29-33,42H2,1-2H3,(H,46,47)/b19-6-,20-17-,28-27+ |
| InChIKey |
SQKTXYMVIVXUGQ-OKAHKNJDNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1C2CC(OO2)C1\C=C\C(C\C=C/CC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
