| SpectraBase Compound ID | Bs0dpMS3CCg |
|---|---|
| InChI | InChI=1S/C45H70N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-39-44(49)52-41(35-30-26-24-12-10-8-6-4-2)36-31-28-29-32-38-43(48)47-42(45(50)51)37-34-40-46/h5-8,11-13,15-16,18-19,21-22,24-25,27,30,35,41-42H,3-4,9-10,14,17,20,23,26,28-29,31-34,36-40,46H2,1-2H3,(H,47,48)(H,50,51)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,24-12-,27-25-,35-30- |
| InChIKey | AQUIYIHPPYHESE-QZNNYTJJNA-N |
| Mol Weight | 719.1 g/mol |
| Molecular Formula | C45H70N2O5 |
| Exact Mass | 718.528473 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BzenH7Tbv7p |
|---|---|
| Name | NAOrn 22:6/18:3 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 718.528473357 u |
| Formula | C45H70N2O5 |
| InChI | InChI=1S/C45H70N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-33-39-44(49)52-41(35-30-26-24-12-10-8-6-4-2)36-31-28-29-32-38-43(48)47-42(45(50)51)37-34-40-46/h5-8,11-13,15-16,18-19,21-22,24-25,27,30,35,41-42H,3-4,9-10,14,17,20,23,26,28-29,31-34,36-40,46H2,1-2H3,(H,47,48)(H,50,51)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,24-12-,27-25-,35-30- |
| InChIKey | AQUIYIHPPYHESE-QZNNYTJJNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |