| SpectraBase Spectrum ID |
4gH6ZaSbdie |
| Name |
PE 19:1_30:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
921.718656174 u |
| Formula |
C54H100NO8P |
| InChI |
InChI=1S/C54H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-40-38-36-34-32-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,24-25,32,52H,3-14,16,18-19,23,26-31,33-51,55H2,1-2H3,(H,58,59)/b17-15-,22-21-,25-24-,32-20- |
| InChIKey |
UHRAVUYZRYEIOU-OFZBCRPQNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
