| SpectraBase Compound ID | E3BmpBVz0ia |
|---|---|
| InChI | InChI=1S/C33H62N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-32(39)42-28(22-4-2)23-19-18-20-24-30(37)34-26-31(38)35-29(27-36)33(40)41/h28-29,36H,3-27H2,1-2H3,(H,34,37)(H,35,38)(H,40,41) |
| InChIKey | PEVWLWBZLHOQFV-UHFFFAOYNA-N |
| Mol Weight | 598.9 g/mol |
| Molecular Formula | C33H62N2O7 |
| Exact Mass | 598.455702 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | L5JrZjNApFV |
|---|---|
| Name | NAGlySer 18:0/10:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 598.455702337 u |
| Formula | C33H62N2O7 |
| InChI | InChI=1S/C33H62N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-32(39)42-28(22-4-2)23-19-18-20-24-30(37)34-26-31(38)35-29(27-36)33(40)41/h28-29,36H,3-27H2,1-2H3,(H,34,37)(H,35,38)(H,40,41) |
| InChIKey | PEVWLWBZLHOQFV-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 | CCCCCCCCCCCCCCCCCC(=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 |