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NAOrn 18:5/16:2

View entire compound with spectra: 1 MS (LC)

NAOrn 18:5/16:2
SpectraBase Compound ID H0EVmZMkRbf
InChI InChI=1S/C39H62N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-38(43)46-35(29-24-20-10-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h5,7-8,10-12,14-15,17-18,21,24,27,29,35-36H,3-4,6,9,13,16,19-20,22-23,25-26,28,30-34,40H2,1-2H3,(H,41,42)(H,44,45)/b7-5-,10-8-,12-11-,15-14-,18-17-,27-21-,29-24-
InChIKey PUENFYVYERROMU-RZLXTXHCNA-N
Mol Weight 638.9 g/mol
Molecular Formula C39H62N2O5
Exact Mass 638.465873 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7Kb0yKbB7O5
Name NAOrn 18:5/16:2
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 638.465873099 u
Formula C39H62N2O5
InChI InChI=1S/C39H62N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-38(43)46-35(29-24-20-10-8-6-4-2)30-25-22-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h5,7-8,10-12,14-15,17-18,21,24,27,29,35-36H,3-4,6,9,13,16,19-20,22-23,25-26,28,30-34,40H2,1-2H3,(H,41,42)(H,44,45)/b7-5-,10-8-,12-11-,15-14-,18-17-,27-21-,29-24-
InChIKey PUENFYVYERROMU-RZLXTXHCNA-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/C\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)C\C=C/C\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