| SpectraBase Spectrum ID |
7j0Zj8Prj6K |
| Name |
NAGly 26:4/24:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.642774836 u |
| Formula |
C52H85NO5 |
| InChI |
InChI=1S/C52H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-47-52(57)58-49(45-41-37-35-38-42-46-50(54)53-48-51(55)56)44-40-36-33-31-29-27-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,27,29,33,36,49H,3-4,9-10,15-16,19,22-26,28,30-32,34-35,37-48H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,29-27-,36-33- |
| InChIKey |
WMQSWUKNRPNDKZ-SQYHUEAPNA-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.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\CCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
