| SpectraBase Spectrum ID |
8Rs2Ms5sQ2Z |
| Name |
PEtOH 13:1_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
644.441706043 u |
| Formula |
C35H65O8P |
| InChI |
InChI=1S/C35H65O8P/c1-4-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-16-14-12-10-8-5-2/h10,12,17-18,33H,4-9,11,13-16,19-32H2,1-3H3,(H,38,39)/b12-10-,18-17- |
| InChIKey |
OSEOIURXQWJNQS-OANVVFKNNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
