| SpectraBase Compound ID | Inj2xi6Qw34 |
|---|---|
| InChI | InChI=1S/C47H72N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-46(53)56-42(36-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-34-35-38-44(51)48-40-45(52)49-43(41-50)47(54)55/h5-8,11-14,17-19,21-23,26,28,32,36,42-43,50H,3-4,9-10,15-16,20,24-25,27,29-31,33-35,37-41H2,1-2H3,(H,48,51)(H,49,52)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-18-,23-21-,28-26-,36-32- |
| InChIKey | JKMUCNOCAYWVBC-XTLNYFPTNA-N |
| Mol Weight | 777.1 g/mol |
| Molecular Formula | C47H72N2O7 |
| Exact Mass | 776.533953 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9XNJTTVp4po |
|---|---|
| Name | NAGlySer 20:4/22:5 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 776.533952659 u |
| Formula | C47H72N2O7 |
| InChI | InChI=1S/C47H72N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-46(53)56-42(36-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-34-35-38-44(51)48-40-45(52)49-43(41-50)47(54)55/h5-8,11-14,17-19,21-23,26,28,32,36,42-43,50H,3-4,9-10,15-16,20,24-25,27,29-31,33-35,37-41H2,1-2H3,(H,48,51)(H,49,52)(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-18-,23-21-,28-26-,36-32- |
| InChIKey | JKMUCNOCAYWVBC-XTLNYFPTNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |