| SpectraBase Compound ID | GS1uv9xehnt |
|---|---|
| InChI | InChI=1S/C41H78N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-33-40(47)50-36(30-6-4-2)31-27-26-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h36-37,44H,3-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49) |
| InChIKey | RPMHMOKWKDEKPM-UHFFFAOYNA-N |
| Mol Weight | 711.1 g/mol |
| Molecular Formula | C41H78N2O7 |
| Exact Mass | 710.580903 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ExQGCWClEz |
|---|---|
| Name | NAGlySer 25:0/11:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 710.580902853 u |
| Formula | C41H78N2O7 |
| InChI | InChI=1S/C41H78N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-33-40(47)50-36(30-6-4-2)31-27-26-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h36-37,44H,3-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49) |
| InChIKey | RPMHMOKWKDEKPM-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |