| SpectraBase Spectrum ID |
K9mVhFOZy5I |
| Name |
NAGlySer 26:1/15:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.643503110 u |
| Formula |
C46H86N2O7 |
| InChI |
InChI=1S/C46H86N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-38-45(52)55-41(35-31-27-8-6-4-2)36-32-29-30-33-37-43(50)47-39-44(51)48-42(40-49)46(53)54/h15-16,41-42,49H,3-14,17-40H2,1-2H3,(H,47,50)(H,48,51)(H,53,54)/b16-15- |
| InChIKey |
FAJLAKLQZIHJLA-NXVVXOECNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
