| SpectraBase Spectrum ID |
1l7hzs6LjCz |
| Name |
NAGlySer 23:0/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.627853046 u |
| Formula |
C48H84N2O7 |
| InChI |
InChI=1S/C48H84N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-40-47(54)57-43(37-33-30-28-26-24-14-12-10-8-6-4-2)38-34-32-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h6,8,12,14,26,28,33,37,43-44,51H,3-5,7,9-11,13,15-25,27,29-32,34-36,38-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b8-6-,14-12-,28-26-,37-33- |
| InChIKey |
HRCXQDRAUKSLLI-CYEZJIHTNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC(=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 |
