| SpectraBase Compound ID | JD5E4pSvTGR |
|---|---|
| InChI | InChI=1S/C33H61NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-33(38)39-30(25-21-6-4-2)26-22-19-20-23-27-31(35)34-29-32(36)37/h21,25,30H,3-20,22-24,26-29H2,1-2H3,(H,34,35)(H,36,37)/b25-21- |
| InChIKey | HLIZOLIVYWQBDY-DAFNUICNNA-N |
| Mol Weight | 551.9 g/mol |
| Molecular Formula | C33H61NO5 |
| Exact Mass | 551.454974 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CciDbVrXwG1 |
|---|---|
| Name | NAGly 18:0/13:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 551.454974063 u |
| Formula | C33H61NO5 |
| InChI | InChI=1S/C33H61NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-33(38)39-30(25-21-6-4-2)26-22-19-20-23-27-31(35)34-29-32(36)37/h21,25,30H,3-20,22-24,26-29H2,1-2H3,(H,34,35)(H,36,37)/b25-21- |
| InChIKey | HLIZOLIVYWQBDY-DAFNUICNNA-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.CCC/C=C\C%10CCCCCCC(=O)%20.CCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |