| SpectraBase Compound ID | 1bqO5TDwoq5 |
|---|---|
| InChI | InChI=1S/C46H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-27-31-35-41(55-45(52)38-34-30-25-23-21-18-16-14-12-10-8-6-4-2)36-32-28-26-29-33-37-43(50)47-39-44(51)48-42(40-49)46(53)54/h41-42,49H,3-40H2,1-2H3,(H,47,50)(H,48,51)(H,53,54) |
| InChIKey | XRINKYJGEOEXHG-UHFFFAOYNA-N |
| Mol Weight | 781.2 g/mol |
| Molecular Formula | C46H88N2O7 |
| Exact Mass | 780.659153 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | IXWVixaMhs6 |
|---|---|
| Name | NAGlySer 16:0/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 780.659153175 u |
| Formula | C46H88N2O7 |
| InChI | InChI=1S/C46H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-27-31-35-41(55-45(52)38-34-30-25-23-21-18-16-14-12-10-8-6-4-2)36-32-28-26-29-33-37-43(50)47-39-44(51)48-42(40-49)46(53)54/h41-42,49H,3-40H2,1-2H3,(H,47,50)(H,48,51)(H,53,54) |
| InChIKey | XRINKYJGEOEXHG-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 | CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |