| SpectraBase Spectrum ID |
2frAftrGqNw |
| Name |
PS O-19:1_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
753.494469891 u |
| Formula |
C41H72NO9P |
| InChI |
InChI=1S/C41H72NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,12,14,18-19,21,23,27,29,38-39H,3-5,7,9-11,13,15-17,20,22,24-26,28,30-37,42H2,1-2H3,(H,44,45)(H,46,47)/b8-6-,14-12-,19-18-,23-21-,29-27- |
| InChIKey |
VQSRBXULZRJOQC-DBMGNMMWNA-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 |
CCCCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
