| SpectraBase Spectrum ID |
g46PPXRvu0 |
| Name |
NAGly 25:0/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
773.689725029 u |
| Formula |
C49H91NO5 |
| InChI |
InChI=1S/C49H91NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-49(54)55-46(41-37-33-30-28-26-14-12-10-8-6-4-2)42-38-34-32-35-39-43-47(51)50-45-48(52)53/h12,14,28,30,46H,3-11,13,15-27,29,31-45H2,1-2H3,(H,50,51)(H,52,53)/b14-12-,30-28- |
| InChIKey |
ZOBWZUFRPLUORJ-FAHSKNTQNA-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.CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
