SpectraBase Spectrum ID |
HzriRLntyXf |
Name |
PG 17:2_21:2 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
798.541085732 u |
Formula |
C44H79O10P |
InChI |
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12-13,15-16,18-20,41-42,45-46H,3-9,11,14,17,21-40H2,1-2H3,(H,49,50)/b12-10-,15-13-,18-16-,20-19- |
InChIKey |
GONZEUKCZQVVFT-YGVRUMBCNA-N |
Ion Polarity |
P |
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+NH4]+ |
SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCC)COP(O)(=O)OCC(O)CO |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |