| SpectraBase Compound ID | 9A6rHNFYwt9 |
|---|---|
| InChI | InChI=1S/C50H77NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-50(55)56-47(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-48(52)51-46-49(53)54/h5,7,11-14,16-17,19-20,22-23,25-26,29-32,38,42,47H,3-4,6,8-10,15,18,21,24,27-28,33-37,39-41,43-46H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,32-30-,42-38- |
| InChIKey | NFQJQTWLRJUTOS-ZYOMTYKINA-N |
| Mol Weight | 772.2 g/mol |
| Molecular Formula | C50H77NO5 |
| Exact Mass | 771.580175 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JkjP6R20Loo |
|---|---|
| Name | NAGly 26:7/22:3 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 771.580174578 u |
| Formula | C50H77NO5 |
| InChI | InChI=1S/C50H77NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-50(55)56-47(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-48(52)51-46-49(53)54/h5,7,11-14,16-17,19-20,22-23,25-26,29-32,38,42,47H,3-4,6,8-10,15,18,21,24,27-28,33-37,39-41,43-46H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,32-30-,42-38- |
| InChIKey | NFQJQTWLRJUTOS-ZYOMTYKINA-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.CCCCC/C=C\C/C=C\C/C=C\C%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |