| SpectraBase Spectrum ID |
ATP91f4XWVa |
| Name |
NAGly 22:4/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
599.454974063 u |
| Formula |
C37H61NO5 |
| InChI |
InChI=1S/C37H61NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-37(42)43-34(29-25-6-4-2)30-26-23-24-27-31-35(39)38-33-36(40)41/h5,7,9-10,12-13,15-16,25,29,34H,3-4,6,8,11,14,17-24,26-28,30-33H2,1-2H3,(H,38,39)(H,40,41)/b7-5-,10-9-,13-12-,16-15-,29-25- |
| InChIKey |
ROYSKYLDMRXERW-HWJRZZLCNA-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.CCC/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
