| SpectraBase Compound ID | 87acSFaKTWL |
|---|---|
| InChI | InChI=1S/C52H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h47-48,55H,3-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60) |
| InChIKey | VTNGNIRBTSCEOP-UHFFFAOYNA-N |
| Mol Weight | 865.4 g/mol |
| Molecular Formula | C52H100N2O7 |
| Exact Mass | 864.753054 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7SWEasR2rUQ |
|---|---|
| Name | NAGlySer 24:0/23:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 864.753053561 u |
| Formula | C52H100N2O7 |
| InChI | InChI=1S/C52H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h47-48,55H,3-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60) |
| InChIKey | VTNGNIRBTSCEOP-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)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 |