| SpectraBase Spectrum ID |
1XfVIFs0gPF |
| Name |
NAGly 16:3/17:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
575.454974063 u |
| Formula |
C35H61NO5 |
| InChI |
InChI=1S/C35H61NO5/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-35(40)41-32(27-23-19-10-8-6-4-2)28-24-20-18-21-25-29-33(37)36-31-34(38)39/h5,7,11-12,14-15,32H,3-4,6,8-10,13,16-31H2,1-2H3,(H,36,37)(H,38,39)/b7-5-,12-11-,15-14- |
| InChIKey |
BHDXYLKBLNIDPW-BBDKIWCZNA-N |
| Ion Polarity |
N |
| 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.CCCCCCCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
