| SpectraBase Spectrum ID |
KASVaRbuGqB |
| Name |
PG O-17:1_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
676.467920791 u |
| Formula |
C36H69O9P |
| InChI |
InChI=1S/C36H69O9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-14-12-10-8-6-4-2/h8,10,15-16,34-35,37-38H,3-7,9,11-14,17-33H2,1-2H3,(H,40,41)/b10-8-,16-15- |
| InChIKey |
PBXZRBUVPSJYKL-NNHMMQODNA-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/CCCCCCCCOCC(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 |
