| SpectraBase Compound ID | 7RBMvnHFjMH |
|---|---|
| InChI | InChI=1S/C48H91NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-39-43-48(53)54-45(41-37-33-31-34-38-42-46(50)49-44-47(51)52)40-36-32-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,49,50)(H,51,52)/b20-19- |
| InChIKey | XPODNCNSPVBOEE-VXPUYCOJNA-N |
| Mol Weight | 762.3 g/mol |
| Molecular Formula | C48H91NO5 |
| Exact Mass | 761.689725 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4RzQxCUV8wN |
|---|---|
| Name | NAGly 21:1/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 761.689725029 u |
| Formula | C48H91NO5 |
| InChI | InChI=1S/C48H91NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-35-39-43-48(53)54-45(41-37-33-31-34-38-42-46(50)49-44-47(51)52)40-36-32-29-27-25-23-18-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,49,50)(H,51,52)/b20-19- |
| InChIKey | XPODNCNSPVBOEE-VXPUYCOJNA-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+H]+ |
| SMILES | OC(=O)CN%20.CCCCCCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCC/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |