| SpectraBase Spectrum ID |
H8w5UXseAtZ |
| Name |
PEtOH 16:2_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
748.504306301 u |
| Formula |
C43H73O8P |
| InChI |
InChI=1S/C43H73O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)49-6-3)39-48-42(44)37-35-33-31-29-27-25-18-16-14-12-10-8-5-2/h7,9-10,12-13,15-16,18-20,22-23,41H,4-6,8,11,14,17,21,24-40H2,1-3H3,(H,46,47)/b9-7-,12-10-,15-13-,18-16-,20-19-,23-22- |
| InChIKey |
VQJPOMYFGWGMME-PHUUZXKRNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCC\C=C/C\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 |
