| SpectraBase Spectrum ID |
KHINI7ZCbD8 |
| Name |
SMGDG O-22:3_14:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
844.537049178 u |
| Formula |
C45H80O12S |
| InChI |
InChI=1S/C45H80O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-53-37-39(55-41(47)34-32-30-28-26-24-14-12-10-8-6-4-2)38-54-45-43(49)44(57-58(50,51)52)42(48)40(36-46)56-45/h10-13,16-17,19-20,39-40,42-46,48-49H,3-9,14-15,18,21-38H2,1-2H3,(H,50,51,52)/b12-10-,13-11-,17-16-,20-19- |
| InChIKey |
IVXHXJFLVRHEPU-XQUOWRLLNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
