| SpectraBase Spectrum ID |
GYh1YU1xMiF |
| Name |
PE 30:1_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.734306238 u |
| Formula |
C55H102NO8P |
| InChI |
InChI=1S/C55H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56)64-55(58)48-46-44-42-40-38-36-34-31-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,53H,3-5,7,9-11,13,15-17,19,23-52,56H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,22-21- |
| InChIKey |
WSCSLKTXSXSMAS-SUNZWEFXNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
