| SpectraBase Spectrum ID |
4aRogmDAS3b |
| Name |
NAOrn 20:5/16:1 |
| 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/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-35-40(45)48-37(31-26-22-10-8-6-4-2)32-27-24-25-28-34-39(44)43-38(41(46)47)33-30-36-42/h5,7,11-12,14-15,17-18,20-21,26,31,37-38H,3-4,6,8-10,13,16,19,22-25,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b7-5-,12-11-,15-14-,18-17-,21-20-,31-26- |
| InChIKey |
QNMMEJWCTHXWBV-YSYVLLHKNA-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\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCC\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 |
