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NAGlySer 12:0/22:4
SpectraBase Compound ID JLIXxPdAci9
InChI InChI=1S/C39H66N2O7/c1-3-5-7-9-11-13-14-16-17-20-24-28-34(48-38(45)31-27-23-18-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h5,7,11,13,16-17,24,28,34-35,42H,3-4,6,8-10,12,14-15,18-23,25-27,29-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)/b7-5-,13-11-,17-16-,28-24-
InChIKey VQPCRPSEFOJTRQ-HCZPAFPWNA-N
Mol Weight 675.0 g/mol
Molecular Formula C39H66N2O7
Exact Mass 674.487002 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID FFd82lQQN7J
Name NAGlySer 12:0/22:4
Classification Fatty acyls [FA]
Comments N-acyl glycyl serine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 674.487002466 u
Formula C39H66N2O7
InChI InChI=1S/C39H66N2O7/c1-3-5-7-9-11-13-14-16-17-20-24-28-34(48-38(45)31-27-23-18-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h5,7,11,13,16-17,24,28,34-35,42H,3-4,6,8-10,12,14-15,18-23,25-27,29-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)/b7-5-,13-11-,17-16-,28-24-
InChIKey VQPCRPSEFOJTRQ-HCZPAFPWNA-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 CCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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