| SpectraBase Spectrum ID |
9QQoEG1opXy |
| Name |
NAGly 20:1/22:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
703.611474707 u |
| Formula |
C44H81NO5 |
| InChI |
InChI=1S/C44H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-44(49)50-41(36-32-28-25-23-21-14-12-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h16-17,23,25,41H,3-15,18-22,24,26-40H2,1-2H3,(H,45,46)(H,47,48)/b17-16-,25-23- |
| InChIKey |
LORMBTOBXZLFCP-XSOAJACLNA-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.CCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCC/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
