| SpectraBase Spectrum ID |
2k81XMrsRCi |
| Name |
PG 13:1_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
634.384585088 u |
| Formula |
C32H59O10P |
| InChI |
InChI=1S/C32H59O10P/c1-3-5-7-9-11-13-15-17-19-21-23-31(35)39-27-30(28-41-43(37,38)40-26-29(34)25-33)42-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h7-10,29-30,33-34H,3-6,11-28H2,1-2H3,(H,37,38)/b9-7-,10-8- |
| InChIKey |
GFICZJNDXMGSHQ-XOHWUJONNA-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 |
CCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
