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NAGlySer 16:3/14:1
SpectraBase Compound ID LAhXyIdqmoN
InChI InChI=1S/C35H58N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-23-27-34(41)44-30(24-20-8-6-4-2)25-21-18-19-22-26-32(39)36-28-33(40)37-31(29-38)35(42)43/h5,7,10-11,13-14,20,24,30-31,38H,3-4,6,8-9,12,15-19,21-23,25-29H2,1-2H3,(H,36,39)(H,37,40)(H,42,43)/b7-5-,11-10-,14-13-,24-20-
InChIKey BMXDLTSGXXBTHL-JBAOQJPONA-N
Mol Weight 618.9 g/mol
Molecular Formula C35H58N2O7
Exact Mass 618.424402 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 52PhbJVKflP
Name NAGlySer 16:3/14:1
Classification Fatty acyls [FA]
Comments N-acyl glycyl serine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 618.424402209 u
Formula C35H58N2O7
InChI InChI=1S/C35H58N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-23-27-34(41)44-30(24-20-8-6-4-2)25-21-18-19-22-26-32(39)36-28-33(40)37-31(29-38)35(42)43/h5,7,10-11,13-14,20,24,30-31,38H,3-4,6,8-9,12,15-19,21-23,25-29H2,1-2H3,(H,36,39)(H,37,40)(H,42,43)/b7-5-,11-10-,14-13-,24-20-
InChIKey BMXDLTSGXXBTHL-JBAOQJPONA-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 CCCC\C=C/C(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCC\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