| SpectraBase Spectrum ID |
HNCLjOtcU1J |
| Name |
PC O-28:6_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.614191104 u |
| Formula |
C49H86NO7P |
| InChI |
InChI=1S/C49H86NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-44-54-46-48(47-56-58(52,53)55-45-43-50(3,4)5)57-49(51)42-40-38-36-34-17-15-13-11-9-7-2/h8,10-11,13-14,16,19-20,22-23,25-26,28-29,48H,6-7,9,12,15,17-18,21,24,27,30-47H2,1-5H3/b10-8-,13-11-,16-14-,20-19-,23-22-,26-25-,29-28- |
| InChIKey |
NWPMDIKJXYLWPT-AMZZHQIDNA-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+CH3COO]- |
| SMILES |
CCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCC\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 |
