| SpectraBase Compound ID | D8qthgBOL7I |
|---|---|
| InChI | InChI=1S/C51H98N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h46-47,54H,3-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59) |
| InChIKey | QLJSTTMXLSVSMZ-UHFFFAOYNA-N |
| Mol Weight | 851.4 g/mol |
| Molecular Formula | C51H98N2O7 |
| Exact Mass | 850.737403 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bc6gaavEmTD |
|---|---|
| Name | NAGlySer 25:0/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 850.737403497 u |
| Formula | C51H98N2O7 |
| InChI | InChI=1S/C51H98N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h46-47,54H,3-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59) |
| InChIKey | QLJSTTMXLSVSMZ-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)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 |