| SpectraBase Spectrum ID |
3ozw9j6qpM4 |
| Name |
PS 18:2_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
825.551984768 u |
| Formula |
C45H80NO10P |
| InChI |
InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12-15,18-20,22,41-42H,3-11,16-17,21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,15-13-,20-19-,22-18- |
| InChIKey |
ADLDHWHJCMKSDR-LFVVPAGSNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(N)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
