| SpectraBase Spectrum ID |
Je34uLS8PTY |
| Name |
PEtOH 18:3_26:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
830.582556623 u |
| Formula |
C49H83O8P |
| InChI |
InChI=1S/C49H83O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)55-6-3)45-54-48(50)43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,29,47H,4-6,11-12,17-18,22,25-28,30-46H2,1-3H3,(H,52,53)/b9-7-,10-8-,15-13-,16-14-,21-19-,24-23-,29-20- |
| InChIKey |
KQFQJKCXHKPXNY-GCILRDRGNA-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 |
CCOP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCC\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 |
