| SpectraBase Spectrum ID |
KEqVQ4kHuEd |
| Name |
PEtOH 26:0_24:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
926.770357395 u |
| Formula |
C55H107O8P |
| InChI |
InChI=1S/C55H107O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-28-30-31-33-35-37-39-41-43-45-47-49-54(56)60-51-53(52-62-64(58,59)61-6-3)63-55(57)50-48-46-44-42-40-38-36-34-32-29-26-24-22-20-18-16-14-12-10-8-5-2/h24,26,53H,4-23,25,27-52H2,1-3H3,(H,58,59)/b26-24- |
| InChIKey |
USJMTMMDDPRACE-LCUIJRPUNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
