| SpectraBase Compound ID | Gpay9BbtIHt |
|---|---|
| InChI | InChI=1S/C41H77NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-28-32-36-41(46)47-38(33-29-25-22-10-8-6-4-2)34-30-26-24-27-31-35-39(43)42-37-40(44)45/h15-16,38H,3-14,17-37H2,1-2H3,(H,42,43)(H,44,45)/b16-15- |
| InChIKey | GKTUTFHLRCTBFC-NXVVXOECNA-N |
| Mol Weight | 664.1 g/mol |
| Molecular Formula | C41H77NO5 |
| Exact Mass | 663.580175 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1LhDU1OOJgz |
|---|---|
| Name | NAGly 21:1/18:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 663.580174578 u |
| Formula | C41H77NO5 |
| InChI | InChI=1S/C41H77NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-28-32-36-41(46)47-38(33-29-25-22-10-8-6-4-2)34-30-26-24-27-31-35-39(43)42-37-40(44)45/h15-16,38H,3-14,17-37H2,1-2H3,(H,42,43)(H,44,45)/b16-15- |
| InChIKey | GKTUTFHLRCTBFC-NXVVXOECNA-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.CCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCC/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |