| SpectraBase Compound ID | 6Vp2jcgjoRL |
|---|---|
| InChI | InChI=1S/C49H82N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-48(55)58-44(38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-36-37-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h6,8,12,14,17-19,24,28,30,34,38,44-45,52H,3-5,7,9-11,13,15-16,20-23,25-27,29,31-33,35-37,39-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b8-6-,14-12-,19-17-,24-18-,30-28-,38-34- |
| InChIKey | YJCSINXXMUMMER-IDMHAATNNA-N |
| Mol Weight | 811.2 g/mol |
| Molecular Formula | C49H82N2O7 |
| Exact Mass | 810.612203 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9HIwbjscUW7 |
|---|---|
| Name | NAGlySer 22:1/22:5 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 810.612202981 u |
| Formula | C49H82N2O7 |
| InChI | InChI=1S/C49H82N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-41-48(55)58-44(38-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-36-37-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h6,8,12,14,17-19,24,28,30,34,38,44-45,52H,3-5,7,9-11,13,15-16,20-23,25-27,29,31-33,35-37,39-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b8-6-,14-12-,19-17-,24-18-,30-28-,38-34- |
| InChIKey | YJCSINXXMUMMER-IDMHAATNNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCC(=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 |