| SpectraBase Spectrum ID |
1jnBzZbB5o5 |
| Name |
NAGlySer 21:0/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
772.596552917 u |
| Formula |
C46H80N2O7 |
| InChI |
InChI=1S/C46H80N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-34-38-45(52)55-41(35-31-28-26-24-22-14-12-10-8-6-4-2)36-32-30-33-37-43(50)47-39-44(51)48-42(40-49)46(53)54/h6,8,12,14,24,26,31,35,41-42,49H,3-5,7,9-11,13,15-23,25,27-30,32-34,36-40H2,1-2H3,(H,47,50)(H,48,51)(H,53,54)/b8-6-,14-12-,26-24-,35-31- |
| InChIKey |
ULKYJVFGFWINBN-FPHNBNMJNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=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 |
