| SpectraBase Compound ID | 4liJWf08SO9 |
|---|---|
| InChI | InChI=1S/C38H72N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-37(42)45-34(28-23-8-6-4-2)29-24-22-25-31-36(41)40-35(38(43)44)30-27-33-39/h13-14,34-35H,3-12,15-33,39H2,1-2H3,(H,40,41)(H,43,44)/b14-13- |
| InChIKey | KRWUFWDCRQJZAL-YPKPFQOONA-N |
| Mol Weight | 637.0 g/mol |
| Molecular Formula | C38H72N2O5 |
| Exact Mass | 636.544123 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9uXDRoF5QWf |
|---|---|
| Name | NAOrn 20:1/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 636.544123421 u |
| Formula | C38H72N2O5 |
| InChI | InChI=1S/C38H72N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-37(42)45-34(28-23-8-6-4-2)29-24-22-25-31-36(41)40-35(38(43)44)30-27-33-39/h13-14,34-35H,3-12,15-33,39H2,1-2H3,(H,40,41)(H,43,44)/b14-13- |
| InChIKey | KRWUFWDCRQJZAL-YPKPFQOONA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |