| SpectraBase Spectrum ID |
IhBACmw4EtJ |
| Name |
PS O-18:1_19:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
789.588370278 u |
| Formula |
C43H84NO9P |
| InChI |
InChI=1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,40-41H,3-17,19,21-39,44H2,1-2H3,(H,46,47)(H,48,49)/b20-18- |
| InChIKey |
NUSADJNRKIOWQD-ZZEZOPTANA-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 |
CCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC(N)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
