| SpectraBase Spectrum ID |
9JvgOWw3Fjb |
| Name |
SMGDG O-16:2_26:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
930.646599629 u |
| Formula |
C51H94O12S |
| InChI |
InChI=1S/C51H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(53)61-45(43-59-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51/h8,10,14,16,20-21,45-46,48-52,54-55H,3-7,9,11-13,15,17-19,22-44H2,1-2H3,(H,56,57,58)/b10-8-,16-14-,21-20- |
| InChIKey |
GGVPIYLEFWMJRO-XSMZTDTHNA-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/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCC)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 |
