| SpectraBase Spectrum ID |
45EjHhLEfy9 |
| Name |
PG 24:2_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
876.588035925 u |
| Formula |
C50H85O10P |
| InChI |
InChI=1S/C50H85O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-22,28,30,34,36,47-48,51-52H,3-5,7,9-11,13,16,19,23-27,29,31-33,35,37-46H2,1-2H3,(H,55,56)/b8-6-,14-12-,17-15-,20-18-,22-21-,30-28-,36-34- |
| InChIKey |
SDPSXOKJWVEMTP-MKYXHKCONA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\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 |
