| SpectraBase Spectrum ID |
K2BubFGRPaq |
| Name |
PG 13:1_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
648.400235152 u |
| Formula |
C33H61O10P |
| InChI |
InChI=1S/C33H61O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-18-16-14-12-10-8-6-4-2/h8-11,30-31,34-35H,3-7,12-29H2,1-2H3,(H,38,39)/b10-8-,11-9- |
| InChIKey |
VOGAYHFNEKEVLI-WGEIWTTONA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
