| SpectraBase Spectrum ID |
CZtu1PYP2fb |
| Name |
NAOrn 12:0/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
562.434572971 u |
| Formula |
C33H58N2O5 |
| InChI |
InChI=1S/C33H58N2O5/c1-3-5-7-9-10-11-12-17-21-27-32(37)40-29(23-18-14-8-6-4-2)24-19-15-13-16-20-26-31(36)35-30(33(38)39)25-22-28-34/h6,8,18-19,23-24,29-30H,3-5,7,9-17,20-22,25-28,34H2,1-2H3,(H,35,36)(H,38,39)/b8-6-,23-18-,24-19- |
| InChIKey |
ULFSFTWWRFQIHR-FXJAGBKBNA-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 |
CCCCCCCCCCCC(=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 |
