| SpectraBase Spectrum ID |
3ZIQmqnMnka |
| Name |
SQDG 27:0_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.693549822 u |
| Formula |
C54H100O12S |
| InChI |
InChI=1S/C54H100O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(55)63-44-47(45-64-54-53(59)52(58)51(57)48(66-54)46-67(60,61)62)65-50(56)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h12,14,18,28,47-48,51-54,57-59H,3-11,13,15-17,19-27,29-46H2,1-2H3,(H,60,61,62)/b14-12-,28-18- |
| InChIKey |
ZCZFYVKTBXLDAP-HYMAPEAXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
