| SpectraBase Spectrum ID |
9EGE4aPwE99 |
| Name |
NAOrn 13:1/20:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
636.544123421 u |
| Formula |
C38H72N2O5 |
| InChI |
InChI=1S/C38H72N2O5/c1-3-5-7-9-11-13-15-17-22-26-32-37(42)45-34(28-23-19-16-14-12-10-8-6-4-2)29-24-20-18-21-25-31-36(41)40-35(38(43)44)30-27-33-39/h7,9,34-35H,3-6,8,10-33,39H2,1-2H3,(H,40,41)(H,43,44)/b9-7- |
| InChIKey |
MJQRKLNZHLBHRJ-CLFYSBASNA-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(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
