| SpectraBase Spectrum ID |
ArE1i2irNut |
| Name |
SMGDG O-22:3_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1030.677899758 u |
| Formula |
C59H98O12S |
| InChI |
InChI=1S/C59H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(61)69-53(52-68-59-57(63)58(71-72(64,65)66)56(62)54(50-60)70-59)51-67-49-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-28,30-32,53-54,56-60,62-63H,3-4,6,8-10,15-16,21-22,26,29,33-52H2,1-2H3,(H,64,65,66)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,31-24-,32-30- |
| InChIKey |
QVUKEYPYNBLTEY-LTMCWKTMNA-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)CCCCCCCC\C=C/C\C=C/C\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 |
