SpectraBase Spectrum ID |
L8IjizrLDgM |
Name |
DGGA 14:0_21:2 |
Classification |
Glycerolipids [GL] |
Comments |
Diacylglyceryl glucuronide |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
782.554413321 u |
Formula |
C44H78O11 |
InChI |
InChI=1S/C44H78O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(45)52-34-36(35-53-44-41(49)39(47)40(48)42(55-44)43(50)51)54-38(46)33-31-29-27-25-22-14-12-10-8-6-4-2/h13,15,17-18,36,39-42,44,47-49H,3-12,14,16,19-35H2,1-2H3,(H,50,51)/b15-13-,18-17- |
InChIKey |
UCBPLBCWYSRTOD-SAYPXFITNA-N |
Ion Polarity |
N |
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 |
CCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |