| SpectraBase Spectrum ID |
CNO9bxYXKce |
| Name |
NAGly 18:5/16:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
583.423673934 u |
| Formula |
C36H57NO5 |
| InChI |
InChI=1S/C36H57NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-36(41)42-33(28-24-20-10-8-6-4-2)29-25-22-23-26-30-34(38)37-32-35(39)40/h5,7,11-12,14-15,17-18,21,24,27-28,33H,3-4,6,8-10,13,16,19-20,22-23,25-26,29-32H2,1-2H3,(H,37,38)(H,39,40)/b7-5-,12-11-,15-14-,18-17-,27-21-,28-24- |
| InChIKey |
WCGVUIBUVGBYAJ-AUMWYYPTNA-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+H]+ |
| SMILES |
OC(=O)CN%20.CCCCCC/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
