| SpectraBase Spectrum ID |
FjlCsuVlVyl |
| Name |
SQDG 19:2_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.583999371 u |
| Formula |
C49H86O12S |
| InChI |
InChI=1S/C49H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(51)60-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)39-58-44(50)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h13-16,19-21,23,42-43,46-49,52-54H,3-12,17-18,22,24-41H2,1-2H3,(H,55,56,57)/b15-13-,16-14-,21-19-,23-20- |
| InChIKey |
CJQVXYNXBMUGGF-PNOCIVJDNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
