| SpectraBase Spectrum ID |
9YI8LnTHMyS |
| Name |
PEtOH 20:3_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
744.473006172 u |
| Formula |
C43H69O8P |
| InChI |
InChI=1S/C43H69O8P/c1-4-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(44)48-39-41(40-50-52(46,47)49-6-3)51-43(45)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23,28,30,34,36,41H,4-6,11-12,17-18,22,24-27,29,31-33,35,37-40H2,1-3H3,(H,46,47)/b9-7-,10-8-,15-13-,16-14-,21-19-,23-20-,30-28-,36-34- |
| InChIKey |
NUFLKHLEMNYQML-PWRSAYDFNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCOP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\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 |
