| SpectraBase Compound ID | 88vAuzOsnnk |
|---|---|
| InChI | InChI=1S/C29H54O14/c1-3-5-6-7-8-9-10-11-12-13-38-15-18(41-21(31)4-2)16-39-28-27(37)25(35)23(33)20(43-28)17-40-29-26(36)24(34)22(32)19(14-30)42-29/h18-20,22-30,32-37H,3-17H2,1-2H3 |
| InChIKey | PHNIWWCKCNUYTG-UHFFFAOYNA-N |
| Mol Weight | 626.7 g/mol |
| Molecular Formula | C29H54O14 |
| Exact Mass | 626.351356 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I3kyBKxHYuw |
|---|---|
| Name | DGDG O-11:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 626.351356405 u |
| Formula | C29H54O14 |
| InChI | InChI=1S/C29H54O14/c1-3-5-6-7-8-9-10-11-12-13-38-15-18(41-21(31)4-2)16-39-28-27(37)25(35)23(33)20(43-28)17-40-29-26(36)24(34)22(32)19(14-30)42-29/h18-20,22-30,32-37H,3-17H2,1-2H3 |
| InChIKey | PHNIWWCKCNUYTG-UHFFFAOYNA-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+Na]+ |
| SMILES | CCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |