| SpectraBase Compound ID | 6Emv6XfW7ye |
|---|---|
| InChI | InChI=1S/C32H59NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-32(37)38-29(24-20-8-6-4-2)25-21-19-22-26-30(34)33-28-31(35)36/h12-13,29H,3-11,14-28H2,1-2H3,(H,33,34)(H,35,36)/b13-12- |
| InChIKey | GGCKZWFINUXXNK-SEYXRHQNNA-N |
| Mol Weight | 537.8 g/mol |
| Molecular Formula | C32H59NO5 |
| Exact Mass | 537.439324 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 | KWLQ8y1cLUZ |
|---|---|
| Name | NAGly 17:1/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 537.439323999 u |
| Formula | C32H59NO5 |
| InChI | InChI=1S/C32H59NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-32(37)38-29(24-20-8-6-4-2)25-21-19-22-26-30(34)33-28-31(35)36/h12-13,29H,3-11,14-28H2,1-2H3,(H,33,34)(H,35,36)/b13-12- |
| InChIKey | GGCKZWFINUXXNK-SEYXRHQNNA-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.CCCCCCC%10CCCCCC(=O)%20.CCCCCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |