| SpectraBase Spectrum ID |
9kLRCFWWcDX |
| Name |
NAGly 26:5/16:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
693.533224385 u |
| Formula |
C44H71NO5 |
| InChI |
InChI=1S/C44H71NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-44(49)50-41(36-32-28-10-8-6-4-2)37-33-30-31-34-38-42(46)45-40-43(47)48/h5,7-8,10-12,14-15,17-18,20-21,32,36,41H,3-4,6,9,13,16,19,22-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,10-8-,12-11-,15-14-,18-17-,21-20-,36-32- |
| InChIKey |
YPXBRMOTOCHVEF-DFVRPFPFNA-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.CCC/C=C\C/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
