| SpectraBase Spectrum ID |
43sWNJmanIu |
| Name |
SMGDG O-22:3_28:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1040.756150080 u |
| Formula |
C59H108O12S |
| InChI |
InChI=1S/C59H108O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(61)69-53(52-68-59-57(63)58(71-72(64,65)66)56(62)54(50-60)70-59)51-67-49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23-24,31,53-54,56-60,62-63H,3-11,13,15-17,19,22,25-30,32-52H2,1-2H3,(H,64,65,66)/b14-12-,20-18-,23-21-,31-24- |
| InChIKey |
CGESSHIQRKCOHF-DZVRPTGMNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
