| SpectraBase Compound ID | 3knVNRUY6O |
|---|---|
| InChI | InChI=1S/C27H49NO5/c1-3-5-7-8-9-10-11-12-13-18-22-27(32)33-24(19-15-6-4-2)20-16-14-17-21-25(29)28-23-26(30)31/h7-8,24H,3-6,9-23H2,1-2H3,(H,28,29)(H,30,31)/b8-7- |
| InChIKey | QLLAVFWZSSCNFH-FPLPWBNLNA-N |
| Mol Weight | 467.7 g/mol |
| Molecular Formula | C27H49NO5 |
| Exact Mass | 467.361074 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cjh2adOD8OF |
|---|---|
| Name | NAGly 13:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 467.361073677 u |
| Formula | C27H49NO5 |
| InChI | InChI=1S/C27H49NO5/c1-3-5-7-8-9-10-11-12-13-18-22-27(32)33-24(19-15-6-4-2)20-16-14-17-21-25(29)28-23-26(30)31/h7-8,24H,3-6,9-23H2,1-2H3,(H,28,29)(H,30,31)/b8-7- |
| InChIKey | QLLAVFWZSSCNFH-FPLPWBNLNA-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.CCCCCC%10CCCCCC(=O)%20.CCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |