| SpectraBase Spectrum ID |
2ax79XWPilh |
| Name |
PG 24:4_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
844.525435667 u |
| Formula |
C48H77O10P |
| InChI |
InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,25,30,32,36,38,45-46,49-50H,3-4,9-10,15-16,20,23-24,26-29,31,33-35,37,39-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,32-30-,38-36- |
| InChIKey |
RLNSUOBLCJLHIA-KBKFRTLONA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)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 |
