| SpectraBase Compound ID | 3oCASR4jcMW |
|---|---|
| InChI | InChI=1S/C32H62N2O5/c1-3-5-7-9-10-11-12-14-20-26-31(36)39-28(22-17-13-8-6-4-2)23-18-15-16-19-25-30(35)34-29(32(37)38)24-21-27-33/h28-29H,3-27,33H2,1-2H3,(H,34,35)(H,37,38) |
| InChIKey | INSIKKGHQKMBGR-UHFFFAOYNA-N |
| Mol Weight | 554.9 g/mol |
| Molecular Formula | C32H62N2O5 |
| Exact Mass | 554.465873 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IDwrIlEZ6AX |
|---|---|
| Name | NAOrn 12:0/15:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 554.465873099 u |
| Formula | C32H62N2O5 |
| InChI | InChI=1S/C32H62N2O5/c1-3-5-7-9-10-11-12-14-20-26-31(36)39-28(22-17-13-8-6-4-2)23-18-15-16-19-25-30(35)34-29(32(37)38)24-21-27-33/h28-29H,3-27,33H2,1-2H3,(H,34,35)(H,37,38) |
| InChIKey | INSIKKGHQKMBGR-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 | CCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |