| SpectraBase Spectrum ID |
g4663N9C5U |
| Name |
NAGly 26:1/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
785.689725029 u |
| Formula |
C50H91NO5 |
| InChI |
InChI=1S/C50H91NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-50(55)56-47(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-48(52)51-46-49(53)54/h12,14,18-19,29,31,47H,3-11,13,15-17,20-28,30,32-46H2,1-2H3,(H,51,52)(H,53,54)/b14-12-,19-18-,31-29- |
| InChIKey |
XYQLQRISNUKZIF-IIWOUVMINA-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 |
OC(=O)CN%20.CCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
