| SpectraBase Spectrum ID |
4O4KTPDBOyY |
| Name |
PG O-18:5_17:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
736.467920791 u |
| Formula |
C41H69O9P |
| InChI |
InChI=1S/C41H69O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-47-37-40(38-49-51(45,46)48-36-39(43)35-42)50-41(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,28,30,39-40,42-43H,3-4,6,8-9,14-15,20-21,23,25-27,29,31-38H2,1-2H3,(H,45,46)/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22-,30-28- |
| InChIKey |
BWSZIMBHFOWOLN-YUIUTCKYNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
