SpectraBase Spectrum ID |
CrNRrtTf1PZ |
Name |
PG O-19:2_21:2 |
Classification |
Glycerophospholipids [GP] |
Comments |
Ether-linked phosphatidylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
812.593121306 u |
Formula |
C46H85O9P |
InChI |
InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13-16,19-21,23,44-45,47-48H,3-12,17-18,22,24-43H2,1-2H3,(H,50,51)/b15-13-,16-14-,21-19-,23-20- |
InChIKey |
LVTKPZCAUMFTNE-PNOCIVJDNA-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/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCC(O)CO |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |