| SpectraBase Spectrum ID |
KomB0KyWIdu |
| Name |
PE 13:1_34:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
897.718656174 u |
| Formula |
C52H100NO8P |
| InChI |
InChI=1S/C52H100NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53)48-58-51(54)44-42-40-38-36-14-12-10-8-6-4-2/h8,10,18-19,50H,3-7,9,11-17,20-49,53H2,1-2H3,(H,56,57)/b10-8-,19-18- |
| InChIKey |
BJFRRKVEERVRKP-QRFURAJQNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
