| SpectraBase Spectrum ID |
2F7YAEXD2qn |
| Name |
DGGA 20:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
790.523113192 u |
| Formula |
C45H74O11 |
| InChI |
InChI=1S/C45H74O11/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)55-37(36-54-45-42(50)40(48)41(49)43(56-45)44(51)52)35-53-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,21,23,27,29,37,40-43,45,48-50H,3-5,7,9-11,13,15-16,19-20,22,24-26,28,30-36H2,1-2H3,(H,51,52)/b8-6-,14-12-,18-17-,23-21-,29-27- |
| InChIKey |
MDYNIPAYULXZBV-UGGIMRNZNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CC\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 |
