| SpectraBase Compound ID | XDQxt5pQHA |
|---|---|
| InChI | InChI=1S/C33H62N2O7/c1-3-5-7-9-11-14-18-22-28(42-32(39)25-21-17-12-10-8-6-4-2)23-19-15-13-16-20-24-30(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 | CWBCEENWUZJWLO-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 | 7HGoa1FiFhg |
|---|---|
| Name | NAGlySer 10:0/18:0 |
| 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/c1-3-5-7-9-11-14-18-22-28(42-32(39)25-21-17-12-10-8-6-4-2)23-19-15-13-16-20-24-30(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 | CWBCEENWUZJWLO-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 | CCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |