| SpectraBase Compound ID | BL6KCU0Pj3d |
|---|---|
| InChI | InChI=1S/C37H70N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-36(43)46-32(26-22-6-4-2)27-23-21-24-28-34(41)38-30-35(42)39-33(31-40)37(44)45/h32-33,40H,3-31H2,1-2H3,(H,38,41)(H,39,42)(H,44,45) |
| InChIKey | UGQSLEXRVJJRJM-UHFFFAOYNA-N |
| Mol Weight | 655.0 g/mol |
| Molecular Formula | C37H70N2O7 |
| Exact Mass | 654.518303 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AHF7Mxik7R9 |
|---|---|
| Name | NAGlySer 20:0/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 654.518302595 u |
| Formula | C37H70N2O7 |
| InChI | InChI=1S/C37H70N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-36(43)46-32(26-22-6-4-2)27-23-21-24-28-34(41)38-30-35(42)39-33(31-40)37(44)45/h32-33,40H,3-31H2,1-2H3,(H,38,41)(H,39,42)(H,44,45) |
| InChIKey | UGQSLEXRVJJRJM-UHFFFAOYNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)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 |