| SpectraBase Compound ID | JH4bkcRUfw |
|---|---|
| InChI | InChI=1S/C37H68O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-43-29-31(30-44-37-36(42)35(41)34(40)32(28-38)46-37)45-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-32,34-38,40-42H,3-8,13-30H2,1-2H3/b11-9-,12-10- |
| InChIKey | BNTNQQKCYJVZDV-HWAYABPNNA-N |
| Mol Weight | 656.9 g/mol |
| Molecular Formula | C37H68O9 |
| Exact Mass | 656.486334 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A6qAa2QP7Kv |
|---|---|
| Name | MGDG O-14:1_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 656.486333761 u |
| Formula | C37H68O9 |
| InChI | InChI=1S/C37H68O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-43-29-31(30-44-37-36(42)35(41)34(40)32(28-38)46-37)45-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,31-32,34-38,40-42H,3-8,13-30H2,1-2H3/b11-9-,12-10- |
| InChIKey | BNTNQQKCYJVZDV-HWAYABPNNA-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+HCOO]- |
| SMILES | CCCC\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |