| SpectraBase Spectrum ID |
1o9jHaXX7Lb |
| Name |
NAOrn 16:2/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
746.653673872 u |
| Formula |
C46H86N2O5 |
| InChI |
InChI=1S/C46H86N2O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-27-31-36-42(37-32-28-26-29-33-39-44(49)48-43(46(51)52)38-35-41-47)53-45(50)40-34-30-25-23-21-18-16-14-12-10-8-6-4-2/h8,10,14,16,42-43H,3-7,9,11-13,15,17-41,47H2,1-2H3,(H,48,49)(H,51,52)/b10-8-,16-14- |
| InChIKey |
MFZOQWZWXAPAKE-UDJAPEQQNA-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 |
CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
