| SpectraBase Compound ID | HEqvpZT6QYS |
|---|---|
| InChI | InChI=1S/C31H57NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-26-31(36)37-28(23-19-8-6-4-2)24-20-18-21-25-29(33)32-27-30(34)35/h11-12,28H,3-10,13-27H2,1-2H3,(H,32,33)(H,34,35)/b12-11- |
| InChIKey | DHZPESZPTMPKHW-QXMHVHEDNA-N |
| Mol Weight | 523.8 g/mol |
| Molecular Formula | C31H57NO5 |
| Exact Mass | 523.423674 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ihh91gREikE |
|---|---|
| Name | NAGly 16:1/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 523.423673934 u |
| Formula | C31H57NO5 |
| InChI | InChI=1S/C31H57NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-26-31(36)37-28(23-19-8-6-4-2)24-20-18-21-25-29(33)32-27-30(34)35/h11-12,28H,3-10,13-27H2,1-2H3,(H,32,33)(H,34,35)/b12-11- |
| InChIKey | DHZPESZPTMPKHW-QXMHVHEDNA-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.CCCCCCC%10CCCCCC(=O)%20.CCCCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |