| SpectraBase Spectrum ID |
3I1HCPD6quW |
| Name |
DGGA 14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
706.429212805 u |
| Formula |
C39H62O11 |
| InChI |
InChI=1S/C39H62O11/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)47-29-31(30-48-39-36(44)34(42)35(43)37(50-39)38(45)46)49-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,31,34-37,39,42-44H,3-4,6,8-9,14-15,17,19-20,22,24-30H2,1-2H3,(H,45,46)/b7-5-,12-10-,13-11-,18-16-,23-21- |
| InChIKey |
KLXJLIQFHXCIJE-GKNSMJPLNA-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 |
CCCC\C=C/CCCCCCCC(=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 |
