| SpectraBase Spectrum ID |
9M7FcKQYZ64 |
| Name |
PG O-24:0_19:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
860.687021692 u |
| Formula |
C49H97O9P |
| InChI |
InChI=1S/C49H97O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-55-45-48(46-57-59(53,54)56-44-47(51)43-50)58-49(52)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h20,27,47-48,50-51H,3-19,21-26,28-46H2,1-2H3,(H,53,54)/b27-20- |
| InChIKey |
ICKNOIPBYVUITC-OOAXWGSJNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
