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DG 16:2_30:4

View entire compound with spectra: 1 MS (LC)

DG 16:2_30:4
SpectraBase Compound ID EOMlY0GUghU
InChI InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,47,50H,3-4,6,9,12,15,19,22-46H2,1-2H3/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-
InChIKey NYIBVCOAZTYWNI-FEAYMNSJNA-N
Mol Weight 753.2 g/mol
Molecular Formula C49H84O5
Exact Mass 752.631876 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 2M9oJQGJCAr
Name DG 16:2_30:4
Classification Glycerolipids [GL]
Comments Diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 752.631875800 u
Formula C49H84O5
InChI InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,47,50H,3-4,6,9,12,15,19,22-46H2,1-2H3/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-
InChIKey NYIBVCOAZTYWNI-FEAYMNSJNA-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 CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC\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