| SpectraBase Compound ID | HXd7sivEhj5 |
|---|---|
| InChI | InChI=1S/C27H50N2O7/c1-3-5-6-7-8-9-10-11-15-19-26(33)36-22(16-4-2)17-13-12-14-18-24(31)28-20-25(32)29-23(21-30)27(34)35/h22-23,30H,3-21H2,1-2H3,(H,28,31)(H,29,32)(H,34,35) |
| InChIKey | CXOCOYPXAMJSEB-UHFFFAOYNA-N |
| Mol Weight | 514.7 g/mol |
| Molecular Formula | C27H50N2O7 |
| Exact Mass | 514.361802 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LlX2bJwVnsQ |
|---|---|
| Name | NAGlySer 12:0/10:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 514.361801951 u |
| Formula | C27H50N2O7 |
| InChI | InChI=1S/C27H50N2O7/c1-3-5-6-7-8-9-10-11-15-19-26(33)36-22(16-4-2)17-13-12-14-18-24(31)28-20-25(32)29-23(21-30)27(34)35/h22-23,30H,3-21H2,1-2H3,(H,28,31)(H,29,32)(H,34,35) |
| InChIKey | CXOCOYPXAMJSEB-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 | CCCCCCCCCCCC(=O)OC(CCC)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 |