| SpectraBase Spectrum ID |
1XNTg8V9let |
| Name |
PG O-13:1_16:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
662.452270726 u |
| Formula |
C35H67O9P |
| InChI |
InChI=1S/C35H67O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35(38)44-34(32-43-45(39,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-14-12-10-8-6-4-2/h8,10,13,15,33-34,36-37H,3-7,9,11-12,14,16-32H2,1-2H3,(H,39,40)/b10-8-,15-13- |
| InChIKey |
VDFAGFLBWATGEZ-RYCDELOBNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\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 |
