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NAGly 18:0/22:5

View entire compound with spectra: 3 MS (LC)

NAGly 18:0/22:5
SpectraBase Compound ID Dg3pR0vEf48
InChI InChI=1S/C42H71NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-42(47)48-39(35-32-33-36-40(44)43-38-41(45)46)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,34,39H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b8-6-,14-12-,20-18-,26-24-,34-30-
InChIKey JSJAECAJDASBNB-QZLOIACMNA-N
Mol Weight 670.0 g/mol
Molecular Formula C42H71NO5
Exact Mass 669.533224 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID HpjHy35DR79
Name NAGly 18:0/22:5
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 669.533224385 u
Formula C42H71NO5
InChI InChI=1S/C42H71NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-42(47)48-39(35-32-33-36-40(44)43-38-41(45)46)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,34,39H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-33,35-38H2,1-2H3,(H,43,44)(H,45,46)/b8-6-,14-12-,20-18-,26-24-,34-30-
InChIKey JSJAECAJDASBNB-QZLOIACMNA-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.CCCCCCCCCCCCCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES