SpectraBase Compound ID | DpXcBsEW9AX |
---|---|
InChI | InChI=1S/C33H62O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-41-25-27(43-29(35)22-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h11-12,27-28,30-34,36-37H,3-10,13-26H2,1-2H3,(H,38,39,40)/b12-11- |
InChIKey | HNWRGEPHJIYHCC-QXMHVHEDNA-N |
Mol Weight | 682.9 g/mol |
Molecular Formula | C33H62O12S |
Exact Mass | 682.396199 g/mol |
SpectraBase Spectrum ID | Hfxnxp1MniJ |
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Name | SMGDG O-20:1_4:0 |
Classification | Glycerolipids [GL] |
Comments | Semino lipid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 682.396198598 u |
Formula | C33H62O12S |
InChI | InChI=1S/C33H62O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-41-25-27(43-29(35)22-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h11-12,27-28,30-34,36-37H,3-10,13-26H2,1-2H3,(H,38,39,40)/b12-11- |
InChIKey | HNWRGEPHJIYHCC-QXMHVHEDNA-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 | CCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |