| SpectraBase Compound ID | 6yZbr4hwTP |
|---|---|
| InChI | InChI=1S/C36H68N2O7/c1-3-5-7-9-11-12-13-14-15-20-24-28-35(42)45-31(25-21-17-10-8-6-4-2)26-22-18-16-19-23-27-33(40)37-29-34(41)38-32(30-39)36(43)44/h31-32,39H,3-30H2,1-2H3,(H,37,40)(H,38,41)(H,43,44) |
| InChIKey | QNBBUJZCMJWZLC-UHFFFAOYNA-N |
| Mol Weight | 640.9 g/mol |
| Molecular Formula | C36H68N2O7 |
| Exact Mass | 640.502653 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ByGdqhpwlcS |
|---|---|
| Name | NAGlySer 14:0/17:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 640.502652531 u |
| Formula | C36H68N2O7 |
| InChI | InChI=1S/C36H68N2O7/c1-3-5-7-9-11-12-13-14-15-20-24-28-35(42)45-31(25-21-17-10-8-6-4-2)26-22-18-16-19-23-27-33(40)37-29-34(41)38-32(30-39)36(43)44/h31-32,39H,3-30H2,1-2H3,(H,37,40)(H,38,41)(H,43,44) |
| InChIKey | QNBBUJZCMJWZLC-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 | CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |