| SpectraBase Spectrum ID |
Bb7gNdTO0Co |
| Name |
SQDG 14:1_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
844.537049178 u |
| Formula |
C45H80O12S |
| InChI |
InChI=1S/C45H80O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(47)56-38(35-54-40(46)33-31-29-27-25-23-14-12-10-8-6-4-2)36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53/h10-13,16-17,38-39,42-45,48-50H,3-9,14-15,18-37H2,1-2H3,(H,51,52,53)/b12-10-,13-11-,17-16- |
| InChIKey |
OYXYBGIWTSCZJI-AWDDGWGJNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
