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NAGly 19:0/22:5

View entire compound with spectra: 3 MS (LC)

NAGly 19:0/22:5
SpectraBase Compound ID BmgGL4uZJbJ
InChI InChI=1S/C43H73NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38-43(48)49-40(36-33-34-37-41(45)44-39-42(46)47)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,31,35,40H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-30,32-34,36-39H2,1-2H3,(H,44,45)(H,46,47)/b8-6-,14-12-,21-18-,27-25-,35-31-
InChIKey WLVGSFSTUBCWQM-CVPHIACYNA-N
Mol Weight 684.1 g/mol
Molecular Formula C43H73NO5
Exact Mass 683.548874 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID KRkPqlGTuXm
Name NAGly 19:0/22:5
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 683.548874450 u
Formula C43H73NO5
InChI InChI=1S/C43H73NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38-43(48)49-40(36-33-34-37-41(45)44-39-42(46)47)35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,31,35,40H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-30,32-34,36-39H2,1-2H3,(H,44,45)(H,46,47)/b8-6-,14-12-,21-18-,27-25-,35-31-
InChIKey WLVGSFSTUBCWQM-CVPHIACYNA-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/C=C\C/C=C\C%10CCCCC(=O)%20.CCCCCCCCCCCCCCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES