| SpectraBase Compound ID | 37nmg713D0w |
|---|---|
| InChI | InChI=1S/C50H96N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-34-38-42-49(56)59-45(39-35-31-28-26-24-22-18-16-14-12-10-8-6-4-2)40-36-32-30-33-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h45-46,53H,3-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58) |
| InChIKey | XPOVDVHNHKKPRF-UHFFFAOYNA-N |
| Mol Weight | 837.3 g/mol |
| Molecular Formula | C50H96N2O7 |
| Exact Mass | 836.721753 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8OrClWXSDYh |
|---|---|
| Name | NAGlySer 20:0/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.721753432 u |
| Formula | C50H96N2O7 |
| InChI | InChI=1S/C50H96N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-34-38-42-49(56)59-45(39-35-31-28-26-24-22-18-16-14-12-10-8-6-4-2)40-36-32-30-33-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h45-46,53H,3-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58) |
| InChIKey | XPOVDVHNHKKPRF-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |