| SpectraBase Spectrum ID |
1mXGqPfrImO |
| Name |
NAOrn 18:5/12:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
586.434572971 u |
| Formula |
C35H58N2O5 |
| InChI |
InChI=1S/C35H58N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-29-34(39)42-31(25-20-6-4-2)26-21-19-22-28-33(38)37-32(35(40)41)27-24-30-36/h5,7,9-10,12-13,15-16,18,23,31-32H,3-4,6,8,11,14,17,19-22,24-30,36H2,1-2H3,(H,37,38)(H,40,41)/b7-5-,10-9-,13-12-,16-15-,23-18- |
| InChIKey |
AAYAYKGHVCNWNB-GBXKYCFZNA-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 |
CCCCCC(CCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)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 |
