| SpectraBase Compound ID | DcxHluTCEsS |
|---|---|
| InChI | InChI=1S/C46H90N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-40-45(50)53-42(36-31-27-24-22-14-12-10-8-6-4-2)37-32-28-26-29-33-39-44(49)48-43(46(51)52)38-35-41-47/h42-43H,3-41,47H2,1-2H3,(H,48,49)(H,51,52) |
| InChIKey | CUDDHVGRBZPKHU-UHFFFAOYNA-N |
| Mol Weight | 751.2 g/mol |
| Molecular Formula | C46H90N2O5 |
| Exact Mass | 750.684974 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HOxk2oVcVd3 |
|---|---|
| Name | NAOrn 20:0/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 750.684974001 u |
| Formula | C46H90N2O5 |
| InChI | InChI=1S/C46H90N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-40-45(50)53-42(36-31-27-24-22-14-12-10-8-6-4-2)37-32-28-26-29-33-39-44(49)48-43(46(51)52)38-35-41-47/h42-43H,3-41,47H2,1-2H3,(H,48,49)(H,51,52) |
| InChIKey | CUDDHVGRBZPKHU-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |