| SpectraBase Compound ID | 7AtFrYgTGZR |
|---|---|
| InChI | InChI=1S/C44H86N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-34-40(51-43(48)38-32-28-23-21-14-12-10-8-6-4-2)35-30-26-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h40-41H,3-39,45H2,1-2H3,(H,46,47)(H,49,50) |
| InChIKey | RJSPCFSCZIIURI-UHFFFAOYNA-N |
| Mol Weight | 723.2 g/mol |
| Molecular Formula | C44H86N2O5 |
| Exact Mass | 722.653674 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ILTPMqNeGq1 |
|---|---|
| Name | NAOrn 13:0/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 722.653673872 u |
| Formula | C44H86N2O5 |
| InChI | InChI=1S/C44H86N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-34-40(51-43(48)38-32-28-23-21-14-12-10-8-6-4-2)35-30-26-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h40-41H,3-39,45H2,1-2H3,(H,46,47)(H,49,50) |
| InChIKey | RJSPCFSCZIIURI-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 | CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |