| SpectraBase Spectrum ID |
EcHKcmeOUBb |
| Name |
NAOrn 22:6/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.638023808 u |
| Formula |
C53H84N2O5 |
| InChI |
InChI=1S/C53H84N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-47-52(57)60-49(43-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)44-39-35-33-36-40-46-51(56)55-50(53(58)59)45-42-48-54/h5-8,11-14,17-19,21-23,26-29,32,37,49-50H,3-4,9-10,15-16,20,24-25,30-31,33-36,38-48,54H2,1-2H3,(H,55,56)(H,58,59)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,37-32- |
| InChIKey |
HDRBBWRSVLBFFV-VQOBFTHJNA-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/CCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CC\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 |
