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NAGly 26:2/12:0
SpectraBase Compound ID E3w7Sw3Lgi4
InChI InChI=1S/C40H73NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-35-40(45)46-37(32-28-6-4-2)33-29-27-30-34-38(42)41-36-39(43)44/h11-12,14-15,37H,3-10,13,16-36H2,1-2H3,(H,41,42)(H,43,44)/b12-11-,15-14-
InChIKey QZXAEYXNEBMSSU-HDXUUTQWNA-N
Mol Weight 648.0 g/mol
Molecular Formula C40H73NO5
Exact Mass 647.548874 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Lc3l6k88nXx
Name NAGly 26:2/12:0
Classification Fatty acyls [FA]
Comments N-acyl glycine
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Exact Mass 647.548874450 u
Formula C40H73NO5
InChI InChI=1S/C40H73NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-35-40(45)46-37(32-28-6-4-2)33-29-27-30-34-38(42)41-36-39(43)44/h11-12,14-15,37H,3-10,13,16-36H2,1-2H3,(H,41,42)(H,43,44)/b12-11-,15-14-
InChIKey QZXAEYXNEBMSSU-HDXUUTQWNA-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+NH4]+
SMILES OC(=O)CN%20.CCCCCC%10CCCCCC(=O)%20.CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES