| SpectraBase Spectrum ID |
3gHfWxNZvOU |
| Name |
NAOrn 13:1/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
712.575423550 u |
| Formula |
C44H76N2O5 |
| InChI |
InChI=1S/C44H76N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-25-29-34-40(51-43(48)38-32-28-23-21-14-12-10-8-6-4-2)35-30-26-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h5,7-8,10-11,13,16-17,19-20,40-41H,3-4,6,9,12,14-15,18,21-39,45H2,1-2H3,(H,46,47)(H,49,50)/b7-5-,10-8-,13-11-,17-16-,20-19- |
| InChIKey |
NMZQUQNQBCMVLX-VEXKFZTGNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(CCCCCCCC(=O)NC(CCCN)C(O)=O)CCCC\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 |
