| SpectraBase Spectrum ID |
1qxmA83Yb9b |
| Name |
NAGly 24:6/24:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
771.580174578 u |
| Formula |
C50H77NO5 |
| InChI |
InChI=1S/C50H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-37-41-45-50(55)56-47(43-39-35-33-36-40-44-48(52)51-46-49(53)54)42-38-34-31-29-27-25-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-25,27-28,30-31,34,47H,3-4,9-10,15-16,19,22,26,29,32-33,35-46H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,27-25-,30-28-,34-31- |
| InChIKey |
VKMDDRXDNJELNJ-COFSUVFUNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
OC(=O)CN%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
