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NAOrn 22:5/16:0

View entire compound with spectra: 1 MS (LC)

NAOrn 22:5/16:0
SpectraBase Compound ID Dp7UlzhNfcU
InChI InChI=1S/C43H74N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-37-42(47)50-39(33-28-24-10-8-6-4-2)34-29-26-27-30-36-41(46)45-40(43(48)49)35-32-38-44/h5,7,11-12,14-15,17-18,20-21,39-40H,3-4,6,8-10,13,16,19,22-38,44H2,1-2H3,(H,45,46)(H,48,49)/b7-5-,12-11-,15-14-,18-17-,21-20-
InChIKey BXZADGFEUMUNEA-TYBQXOFFNA-N
Mol Weight 699.1 g/mol
Molecular Formula C43H74N2O5
Exact Mass 698.559773 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1joPrUXLOwN
Name NAOrn 22:5/16:0
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 698.559773486 u
Formula C43H74N2O5
InChI InChI=1S/C43H74N2O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-37-42(47)50-39(33-28-24-10-8-6-4-2)34-29-26-27-30-36-41(46)45-40(43(48)49)35-32-38-44/h5,7,11-12,14-15,17-18,20-21,39-40H,3-4,6,8-10,13,16,19,22-38,44H2,1-2H3,(H,45,46)(H,48,49)/b7-5-,12-11-,15-14-,18-17-,21-20-
InChIKey BXZADGFEUMUNEA-TYBQXOFFNA-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 CCCCCCCCC(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCC\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