| SpectraBase Spectrum ID |
HJB5Yx15dUy |
| Name |
PG O-21:2_10:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
690.483570855 u |
| Formula |
C37H71O9P |
| InChI |
InChI=1S/C37H71O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-43-33-36(34-45-47(41,42)44-32-35(39)31-38)46-37(40)29-27-25-23-10-8-6-4-2/h12-13,15-16,35-36,38-39H,3-11,14,17-34H2,1-2H3,(H,41,42)/b13-12-,16-15- |
| InChIKey |
IWEOMXQUFZDAPU-QGLGPCELNA-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 |
CCCCCCCCCC(=O)OC(COCCCCCCCCCC\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 |
