| SpectraBase Spectrum ID |
I3uCTgZPt5x |
| Name |
NAOrn 16:2/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
590.465873099 u |
| Formula |
C35H62N2O5 |
| InChI |
InChI=1S/C35H62N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-23-29-34(39)42-31(25-20-8-6-4-2)26-21-18-19-22-28-33(38)37-32(35(40)41)27-24-30-36/h7,9,11-12,20,25,31-32H,3-6,8,10,13-19,21-24,26-30,36H2,1-2H3,(H,37,38)(H,40,41)/b9-7-,12-11-,25-20- |
| InChIKey |
HFPUMULQSSYNOC-CGNPGNSNNA-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 |
CCCC\C=C/C(CCCCCCC(=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 |
