| SpectraBase Spectrum ID |
LY5bZsXJMlB |
| Name |
NAGly 16:4/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
515.361073677 u |
| Formula |
C31H49NO5 |
| InChI |
InChI=1S/C31H49NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-31(36)37-28(23-19-6-4-2)24-20-17-18-21-25-29(33)32-27-30(34)35/h5,7,9-10,12-13,15-16,19,23,28H,3-4,6,8,11,14,17-18,20-22,24-27H2,1-2H3,(H,32,33)(H,34,35)/b7-5-,10-9-,13-12-,16-15-,23-19- |
| InChIKey |
MBLKCDSNCCVXPT-JDWHMZLXNA-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\CCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
