| SpectraBase Spectrum ID |
6DRaGuvPK6q |
| Name |
PC O-26:3_20:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
907.739391619 u |
| Formula |
C54H102NO7P |
| InChI |
InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-23-21-19-17-15-13-11-9-7-2/h18,20-21,23-25,27-28,53H,6-17,19,22,26,29-52H2,1-5H3/b20-18-,23-21-,25-24-,28-27- |
| InChIKey |
PITXBTJUKHFGJW-JRNLJMCJNA-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+HCOO]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
