| SpectraBase Spectrum ID |
Dr2oDXD2f1Q |
| Name |
NAGly 21:2/24:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
743.642774836 u |
| Formula |
C47H85NO5 |
| InChI |
InChI=1S/C47H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-42-47(52)53-44(40-36-32-30-33-37-41-45(49)48-43-46(50)51)39-35-31-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,26,28,44H,3-12,14,16-17,20-25,27,29-43H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,19-18-,28-26- |
| InChIKey |
JFCJKJATVTWMHF-ZVOGBXODNA-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.CCCCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
