| SpectraBase Compound ID | AjVPVfFg2mH |
|---|---|
| InChI | InChI=1S/C33H62O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-29(35)41-27(25-39-23-21-19-10-8-6-4-2)26-40-33-32(38)31(37)30(36)28(24-34)42-33/h12-13,27-28,30-34,36-38H,3-11,14-26H2,1-2H3/b13-12- |
| InChIKey | YPFNZULKDKENMQ-SEYXRHQNNA-N |
| Mol Weight | 602.9 g/mol |
| Molecular Formula | C33H62O9 |
| Exact Mass | 602.439384 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3SFcgNWjF90 |
|---|---|
| Name | MGDG O-8:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.439383567 u |
| Formula | C33H62O9 |
| InChI | InChI=1S/C33H62O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-29(35)41-27(25-39-23-21-19-10-8-6-4-2)26-40-33-32(38)31(37)30(36)28(24-34)42-33/h12-13,27-28,30-34,36-38H,3-11,14-26H2,1-2H3/b13-12- |
| InChIKey | YPFNZULKDKENMQ-SEYXRHQNNA-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 | CCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |