| SpectraBase Spectrum ID |
FPs1uO2cf3r |
| Name |
NAOrn 21:0/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.575423550 u |
| Formula |
C42H76N2O5 |
| InChI |
InChI=1S/C42H76N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-41(46)49-38(32-27-23-8-6-4-2)33-28-24-22-25-29-35-40(45)44-39(42(47)48)34-31-37-43/h6,8,27-28,32-33,38-39H,3-5,7,9-26,29-31,34-37,43H2,1-2H3,(H,44,45)(H,47,48)/b8-6-,32-27-,33-28- |
| InChIKey |
TZJKLWHXXKEPRZ-RQZCGAPONA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(\C=C/CCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
