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NAOrn 26:6/10:0

View entire compound with spectra: 1 MS (LC)

NAOrn 26:6/10:0
SpectraBase Compound ID CxeAMYjtmCn
InChI InChI=1S/C41H68N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-35-40(45)48-37(31-4-2)32-27-26-28-34-39(44)43-38(41(46)47)33-30-36-42/h5-6,8-9,11-12,14-15,17-18,20-21,37-38H,3-4,7,10,13,16,19,22-36,42H2,1-2H3,(H,43,44)(H,46,47)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKey KSQQIIHCBKZDOS-YNUSHXQLNA-N
Mol Weight 669.0 g/mol
Molecular Formula C41H68N2O5
Exact Mass 668.512823 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID FJrRWLyklyo
Name NAOrn 26:6/10:0
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 668.512823293 u
Formula C41H68N2O5
InChI InChI=1S/C41H68N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-35-40(45)48-37(31-4-2)32-27-26-28-34-39(44)43-38(41(46)47)33-30-36-42/h5-6,8-9,11-12,14-15,17-18,20-21,37-38H,3-4,7,10,13,16,19,22-36,42H2,1-2H3,(H,43,44)(H,46,47)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
InChIKey KSQQIIHCBKZDOS-YNUSHXQLNA-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(CCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCC\C=C/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