| SpectraBase Spectrum ID |
ImYzlRY3W1x |
| Name |
PE 30:3_42:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1240.047307526 u |
| Formula |
C77H142NO8P |
| InChI |
InChI=1S/C77H142NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,21-24,27-30,75H,3-14,19-20,25-26,31-74,78H2,1-2H3,(H,81,82)/b17-15-,18-16-,23-21-,24-22-,29-27-,30-28- |
| InChIKey |
WUMCFYLKSFMNDS-ZVYGHPIXNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
