| SpectraBase Compound ID | S5MjGOCNRt |
|---|---|
| InChI | InChI=1S/C57H98N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-51-56(61)64-53(47-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)48-43-39-37-40-44-50-55(60)59-54(57(62)63)49-46-52-58/h5,7,11,13,17,19,21-22,24-25,28,30,34,36,53-54H,3-4,6,8-10,12,14-16,18,20,23,26-27,29,31-33,35,37-52,58H2,1-2H3,(H,59,60)(H,62,63)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | ZGBUEPVCOCFJMM-LDQMBIKLNA-N |
| Mol Weight | 891.4 g/mol |
| Molecular Formula | C57H98N2O5 |
| Exact Mass | 890.747574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cs9hL7SqHpw |
|---|---|
| Name | NAOrn 26:7/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 890.747574259 u |
| Formula | C57H98N2O5 |
| InChI | InChI=1S/C57H98N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-51-56(61)64-53(47-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)48-43-39-37-40-44-50-55(60)59-54(57(62)63)49-46-52-58/h5,7,11,13,17,19,21-22,24-25,28,30,34,36,53-54H,3-4,6,8-10,12,14-16,18,20,23,26-27,29,31-33,35,37-52,58H2,1-2H3,(H,59,60)(H,62,63)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | ZGBUEPVCOCFJMM-LDQMBIKLNA-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)CCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |