| SpectraBase Spectrum ID |
C3vqs6u1DmO |
| Name |
SMGDG O-28:6_17:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
964.630949564 u |
| Formula |
C54H92O12S |
| InChI |
InChI=1S/C54H92O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62-46-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)64-50(56)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,48-49,51-55,57-58H,3-4,6,8-10,12,14-15,20,23,26,29-47H2,1-2H3,(H,59,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27- |
| InChIKey |
WQCTVWLQRVTPNH-ZUDKBLOONA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
