| SpectraBase Spectrum ID |
KNH4PbhuG8b |
| Name |
PG O-17:0_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
760.561821177 u |
| Formula |
C42H81O9P |
| InChI |
InChI=1S/C42H81O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,40-41,43-44H,3-12,14,16-18,21-39H2,1-2H3,(H,46,47)/b15-13-,20-19- |
| InChIKey |
IDHAXBGULWRPGD-SESCJMQFNA-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 |
CCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
