| SpectraBase Spectrum ID |
97sfLUhI5wf |
| Name |
PC O-28:7_7:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
747.520290718 u |
| Formula |
C43H74NO7P |
| InChI |
InChI=1S/C43H74NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-38-48-40-42(51-43(45)36-34-11-9-7-2)41-50-52(46,47)49-39-37-44(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,42H,6-7,9,11-12,15,18,21,24,27,30-41H2,1-5H3/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28- |
| InChIKey |
BPKCDIQCPDQACV-ZDNAGYMQNA-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 |
CCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
