| SpectraBase Spectrum ID |
9CfA7TBLs3q |
| Name |
PEtOH 24:1_18:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
808.598206687 u |
| Formula |
C47H85O8P |
| InChI |
InChI=1S/C47H85O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)52-43-45(44-54-56(50,51)53-6-3)55-47(49)42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-5-2/h8,10,14,16,20,22-23,27,45H,4-7,9,11-13,15,17-19,21,24-26,28-44H2,1-3H3,(H,50,51)/b10-8-,16-14-,23-22-,27-20- |
| InChIKey |
TWDNSRWBCODJKN-YQHPPRESNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCC\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 |
