SpectraBase Spectrum ID |
LxgJQOmUhvT |
Name |
PS 28:6 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidylserine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
667.348533931 u |
Formula |
C34H54NO10P |
InChI |
InChI=1S/C34H54NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-33(37)45-30(27-42-32(36)25-23-6-4-2)28-43-46(40,41)44-29-31(35)34(38)39/h5,7,9-10,12-13,15-16,18-19,21-22,30-31H,3-4,6,8,11,14,17,20,23-29,35H2,1-2H3,(H,38,39)(H,40,41)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21- |
InChIKey |
KCJXIFGDFSLCRI-NZSKKQKANA-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+Na]+ |
SMILES |
CCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\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 |