| SpectraBase Spectrum ID |
BJUtBsiU3Sl |
| Name |
NAGlySer 22:0/22:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.643503110 u |
| Formula |
C49H86N2O7 |
| InChI |
InChI=1S/C49H86N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-48(55)58-44(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h6,8,12,14,25,27,34,38,44-45,52H,3-5,7,9-11,13,15-24,26,28-33,35-37,39-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b8-6-,14-12-,27-25-,38-34- |
| InChIKey |
XRHSTFKEJQDEGT-QJWWVSOMNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |
