SpectraBase Spectrum ID |
JGxqATxIogZ |
Name |
PG 23:0_16:4 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
812.556735796 u |
Formula |
C45H81O10P |
InChI |
InChI=1S/C45H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,27,31,33,42-43,46-47H,3-5,7,9-11,13,15-23,25-26,28-30,32,34-41H2,1-2H3,(H,50,51)/b8-6-,14-12-,27-24-,33-31- |
InChIKey |
FGYGNARCDDJBIY-IJKMATADNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |