| SpectraBase Compound ID | E5MGKgPWjgg |
|---|---|
| InChI | InChI=1S/C28H52N2O7/c1-3-5-7-9-10-11-16-20-27(34)37-23(17-13-8-6-4-2)18-14-12-15-19-25(32)29-21-26(33)30-24(22-31)28(35)36/h23-24,31H,3-22H2,1-2H3,(H,29,32)(H,30,33)(H,35,36) |
| InChIKey | COQNXJZGIUEOFP-UHFFFAOYNA-N |
| Mol Weight | 528.7 g/mol |
| Molecular Formula | C28H52N2O7 |
| Exact Mass | 528.377452 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3cF0FlD5uG0 |
|---|---|
| Name | NAGlySer 10:0/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.377452015 u |
| Formula | C28H52N2O7 |
| InChI | InChI=1S/C28H52N2O7/c1-3-5-7-9-10-11-16-20-27(34)37-23(17-13-8-6-4-2)18-14-12-15-19-25(32)29-21-26(33)30-24(22-31)28(35)36/h23-24,31H,3-22H2,1-2H3,(H,29,32)(H,30,33)(H,35,36) |
| InChIKey | COQNXJZGIUEOFP-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 | CCCCCCCCCC(=O)OC(CCCCCC)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 |