| SpectraBase Spectrum ID |
CdJLQqGikIJ |
| Name |
DGGA 21:1_24:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
916.663963771 u |
| Formula |
C54H92O11 |
| InChI |
InChI=1S/C54H92O11/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-47(55)62-44-46(45-63-54-51(59)49(57)50(58)52(65-54)53(60)61)64-48(56)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,46,49-52,54,57-59H,3-4,6,8-10,12,14-16,18,21,25-45H2,1-2H3,(H,60,61)/b7-5-,13-11-,19-17-,22-20-,24-23- |
| InChIKey |
BWOWFJQNRMCHPT-KQVRDVJSNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCCCC\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 |
