For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

NAGly 22:4/20:3

View entire compound with spectra: 3 MS (LC)

NAGly 22:4/20:3
SpectraBase Compound ID ADCBc9XGzof
InChI InChI=1S/C44H71NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-39-44(49)50-41(36-32-28-24-12-10-8-6-4-2)37-33-29-26-27-30-34-38-42(46)45-40-43(47)48/h5-8,11-13,15-16,18-19,24,32,36,41H,3-4,9-10,14,17,20-23,25-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,8-6-,13-11-,16-15-,19-18-,24-12-,36-32-
InChIKey LUAXWTAGARXGNB-PDRJBDLBNA-N
Mol Weight 694.1 g/mol
Molecular Formula C44H71NO5
Exact Mass 693.533224 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID HoOolxnPgWV
Name NAGly 22:4/20:3
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 693.533224385 u
Formula C44H71NO5
InChI InChI=1S/C44H71NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-39-44(49)50-41(36-32-28-24-12-10-8-6-4-2)37-33-29-26-27-30-34-38-42(46)45-40-43(47)48/h5-8,11-13,15-16,18-19,24,32,36,41H,3-4,9-10,14,17,20-23,25-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,8-6-,13-11-,16-15-,19-18-,24-12-,36-32-
InChIKey LUAXWTAGARXGNB-PDRJBDLBNA-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 OC(=O)CN%20.CC/C=C\C/C=C\C/C=C\C%10CCCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES