| SpectraBase Spectrum ID |
4oPusjio6Xj |
| Name |
SQDG 18:2_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
856.537049178 u |
| Formula |
C46H80O12S |
| InChI |
InChI=1S/C46H80O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,39-40,43-46,49-51H,3-11,16-17,22-38H2,1-2H3,(H,52,53,54)/b14-12-,15-13-,20-18-,21-19- |
| InChIKey |
RNQBVZLFYKCEAQ-QYCRHRGJNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
