| SpectraBase Spectrum ID |
DLXOqFKIWAX |
| Name |
NAGlySer 16:1/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.596552917 u |
| Formula |
C47H80N2O7 |
| InChI |
InChI=1S/C47H80N2O7/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-42(56-46(53)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2)37-33-29-27-30-34-38-44(51)48-40-45(52)49-43(41-50)47(54)55/h5,7,11,13-14,16-18,21,23,42-43,50H,3-4,6,8-10,12,15,19-20,22,24-41H2,1-2H3,(H,48,51)(H,49,52)(H,54,55)/b7-5-,13-11-,16-14-,18-17-,23-21- |
| InChIKey |
UQTXRYNMQFUVQL-USLMAFCONA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)CCCC\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 |
