| SpectraBase Spectrum ID |
KCACjMO32xz |
| Name |
PEtOH 27:0_24:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
938.770357395 u |
| Formula |
C56H107O8P |
| InChI |
InChI=1S/C56H107O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-28-29-31-32-34-36-38-40-42-44-46-48-50-55(57)61-52-54(53-63-65(59,60)62-6-3)64-56(58)51-49-47-45-43-41-39-37-35-33-30-26-24-22-20-18-16-14-12-10-8-5-2/h18,20,24,26,54H,4-17,19,21-23,25,27-53H2,1-3H3,(H,59,60)/b20-18-,26-24- |
| InChIKey |
FQBHQLAIKMYCNE-UJTOJERFNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
