| SpectraBase Compound ID | 6HTdsxI3nix |
|---|---|
| InChI | InChI=1S/C53H86N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5,7,11,13,16-19,21-22,25-28,32,37,48-49,56H,3-4,6,8-10,12,14-15,20,23-24,29-31,33-36,38-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,37-32- |
| InChIKey | JALHYZBHYRKJDD-KICIMDJNNA-N |
| Mol Weight | 863.3 g/mol |
| Molecular Formula | C53H86N2O7 |
| Exact Mass | 862.643503 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7sCMhS0roly |
|---|---|
| Name | NAGlySer 22:6/26:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 862.643503110 u |
| Formula | C53H86N2O7 |
| InChI | InChI=1S/C53H86N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5,7,11,13,16-19,21-22,25-28,32,37,48-49,56H,3-4,6,8-10,12,14-15,20,23-24,29-31,33-36,38-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26-,37-32- |
| InChIKey | JALHYZBHYRKJDD-KICIMDJNNA-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 | CCCCCCC\C=C/C\C=C/CCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |