| SpectraBase Spectrum ID |
3RARsdB0F3u |
| Name |
PG O-18:5_26:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.577471242 u |
| Formula |
C50H83O9P |
| InChI |
InChI=1S/C50H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-50(53)59-49(47-58-60(54,55)57-45-48(52)44-51)46-56-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,31,33,37,39,48-49,51-52H,3-4,9-10,15-16,21,24-30,32,34-36,38,40-47H2,1-2H3,(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,33-31-,39-37- |
| InChIKey |
RTUYHPMCTNBLNM-CXVPNSLENA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
