| SpectraBase Spectrum ID |
CiL5ukkA0Vd |
| Name |
SQDG 13:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
744.411848663 u |
| Formula |
C38H64O12S |
| InChI |
InChI=1S/C38H64O12S/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(40)49-31(28-47-33(39)26-24-22-20-18-14-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h5,7,11,13,16-17,21,23,31-32,35-38,41-43H,3-4,6,8-10,12,14-15,18-20,22,24-30H2,1-2H3,(H,44,45,46)/b7-5-,13-11-,17-16-,23-21- |
| InChIKey |
RCVMXMROMABFQN-RNNCBYFWNA-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 |
CCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
