| SpectraBase Compound ID | 2m51K8jA7UD |
|---|---|
| InChI | InChI=1S/C42H80N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-34-41(48)51-37(31-6-4-2)32-28-27-29-33-39(46)43-35-40(47)44-38(36-45)42(49)50/h37-38,45H,3-36H2,1-2H3,(H,43,46)(H,44,47)(H,49,50) |
| InChIKey | SGWLKUICYLTOAP-UHFFFAOYNA-N |
| Mol Weight | 725.1 g/mol |
| Molecular Formula | C42H80N2O7 |
| Exact Mass | 724.596553 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gmto3KVmSmX |
|---|---|
| Name | NAGlySer 26:0/11:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 724.596552917 u |
| Formula | C42H80N2O7 |
| InChI | InChI=1S/C42H80N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-34-41(48)51-37(31-6-4-2)32-28-27-29-33-39(46)43-35-40(47)44-38(36-45)42(49)50/h37-38,45H,3-36H2,1-2H3,(H,43,46)(H,44,47)(H,49,50) |
| InChIKey | SGWLKUICYLTOAP-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |