| SpectraBase Spectrum ID |
zzsZwA6BSk |
| Name |
NAGlySer 21:2/11:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
650.487002466 u |
| Formula |
C37H66N2O7 |
| InChI |
InChI=1S/C37H66N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29-36(43)46-32(26-6-4-2)27-23-22-24-28-34(41)38-30-35(42)39-33(31-40)37(44)45/h10-11,13-14,32-33,40H,3-9,12,15-31H2,1-2H3,(H,38,41)(H,39,42)(H,44,45)/b11-10-,14-13- |
| InChIKey |
SNDNYMPGQAUOAP-XVTLYKPTNA-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/C\C=C/CCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
