| SpectraBase Spectrum ID |
DjrTiajDd8O |
| Name |
NAGlySer 21:2/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.518302595 u |
| Formula |
C42H70N2O7 |
| InChI |
InChI=1S/C42H70N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-34-41(48)51-37(31-27-23-8-6-4-2)32-28-24-22-25-29-33-39(46)43-35-40(47)44-38(36-45)42(49)50/h6,8,11-12,14-15,27-28,31-32,37-38,45H,3-5,7,9-10,13,16-26,29-30,33-36H2,1-2H3,(H,43,46)(H,44,47)(H,49,50)/b8-6-,12-11-,15-14-,31-27-,32-28- |
| InChIKey |
YZXUFQWAPGWRJE-RHHAUYJQNA-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(\C=C/CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
