| SpectraBase Spectrum ID |
3bfVjttXXlA |
| Name |
NAOrn 16:2/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.512823293 u |
| Formula |
C41H68N2O5 |
| InChI |
InChI=1S/C41H68N2O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-35-40(45)48-37(31-26-23-21-19-17-14-12-10-8-6-4-2)32-27-25-28-34-39(44)43-38(41(46)47)33-30-36-42/h6-9,12-15,19,21,26,31,37-38H,3-5,10-11,16-18,20,22-25,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b8-6-,9-7-,14-12-,15-13-,21-19-,31-26- |
| InChIKey |
JUWPVYPNYXXXOB-IUVLAHJVNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(CCCCCC(=O)NC(CCCN)C(O)=O)\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 |
