| SpectraBase Spectrum ID |
5IFhoQITxlM |
| Name |
PG O-16:3_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
698.452270726 u |
| Formula |
C38H67O9P |
| InChI |
InChI=1S/C38H67O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19,36-37,39-40H,3-4,6,9,12,15,18,20-35H2,1-2H3,(H,42,43)/b7-5-,10-8-,13-11-,16-14-,19-17- |
| InChIKey |
UOZRYWAFKDFZCJ-YKBODEMXNA-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/C\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
