| SpectraBase Spectrum ID |
9sXSgmjVmOn |
| Name |
NAOrn 22:3/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
672.544123421 u |
| Formula |
C41H72N2O5 |
| InChI |
InChI=1S/C41H72N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-35-40(45)48-37(31-26-8-6-4-2)32-27-24-25-28-34-39(44)43-38(41(46)47)33-30-36-42/h10-11,13-14,16-17,26,31,37-38H,3-9,12,15,18-25,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b11-10-,14-13-,17-16-,31-26- |
| InChIKey |
CQYGKOIIYHQZHX-PWZXAUBLNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
