| SpectraBase Compound ID | 2n0kW5zzxY7 |
|---|---|
| InChI | InChI=1S/C36H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-36(41)42-33(28-24-8-6-4-2)29-25-23-26-30-34(38)37-32-35(39)40/h33H,3-32H2,1-2H3,(H,37,38)(H,39,40) |
| InChIKey | DSQGEYVBUNZREQ-UHFFFAOYNA-N |
| Mol Weight | 596.0 g/mol |
| Molecular Formula | C36H69NO5 |
| Exact Mass | 595.517574 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 | 2Rch1gSHJgn |
|---|---|
| Name | NAGly 21:0/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 595.517574321 u |
| Formula | C36H69NO5 |
| InChI | InChI=1S/C36H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-36(41)42-33(28-24-8-6-4-2)29-25-23-26-30-34(38)37-32-35(39)40/h33H,3-32H2,1-2H3,(H,37,38)(H,39,40) |
| InChIKey | DSQGEYVBUNZREQ-UHFFFAOYNA-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.CCCCCCC%10CCCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |