| SpectraBase Spectrum ID |
CbENWr0VX4l |
| Name |
NAOrn 12:0/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
538.434572971 u |
| Formula |
C31H58N2O5 |
| InChI |
InChI=1S/C31H58N2O5/c1-3-5-7-9-10-11-12-13-19-25-30(35)38-27(21-16-8-6-4-2)22-17-14-15-18-24-29(34)33-28(31(36)37)23-20-26-32/h16,21,27-28H,3-15,17-20,22-26,32H2,1-2H3,(H,33,34)(H,36,37)/b21-16- |
| InChIKey |
CJHKLNCXOQFVSF-PGMHBOJBNA-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(=O)NC(CCCN)C(O)=O)\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
