| SpectraBase Spectrum ID |
1Gi51BtfwD7 |
| Name |
PE 30:3_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.624755788 u |
| Formula |
C51H88NO8P |
| InChI |
InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-31-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,22-23,31,34,38,40,49H,3-5,7,9-11,13,16,18,21,24-30,32-33,35-37,39,41-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,17-15-,20-19-,23-22-,34-31-,40-38- |
| InChIKey |
CTKWQMZSRIEECK-OPBZQSEQNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\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 |
