| SpectraBase Compound ID | 18lP13mPIkB |
|---|---|
| InChI | InChI=1S/C49H94N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-48(55)58-44(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h44-45,52H,3-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57) |
| InChIKey | JKQYHKZOLRQRIB-UHFFFAOYNA-N |
| Mol Weight | 823.3 g/mol |
| Molecular Formula | C49H94N2O7 |
| Exact Mass | 822.706103 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BWmdC8L7562 |
|---|---|
| Name | NAGlySer 22:0/22:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 822.706103368 u |
| Formula | C49H94N2O7 |
| InChI | InChI=1S/C49H94N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-48(55)58-44(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57/h44-45,52H,3-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57) |
| InChIKey | JKQYHKZOLRQRIB-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)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 |