| SpectraBase Spectrum ID |
IMpH2y7d622 |
| Name |
NAOrn 21:2/24:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
802.716274130 u |
| Formula |
C50H94N2O5 |
| InChI |
InChI=1S/C50H94N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-44-49(54)57-46(40-35-31-28-26-24-22-16-14-12-10-8-6-4-2)41-36-32-30-33-37-43-48(53)52-47(50(55)56)42-39-45-51/h13,15,18-19,46-47H,3-12,14,16-17,20-45,51H2,1-2H3,(H,52,53)(H,55,56)/b15-13-,19-18- |
| InChIKey |
QGGPLBWZWCXJTI-WITMPDRSNA-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 |
CCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
