| SpectraBase Spectrum ID |
9Mfsjypu7Gw |
| Name |
SMGDG O-18:5_9:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
716.380548534 u |
| Formula |
C36H60O12S |
| InChI |
InChI=1S/C36H60O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-44-28-30(46-32(38)25-23-21-10-8-6-4-2)29-45-36-34(40)35(48-49(41,42)43)33(39)31(27-37)47-36/h5,7,11-12,14-15,17-18,20,22,30-31,33-37,39-40H,3-4,6,8-10,13,16,19,21,23-29H2,1-2H3,(H,41,42,43)/b7-5-,12-11-,15-14-,18-17-,22-20- |
| InChIKey |
MMHQDCIKSJKRIJ-YJXIRHGTNA-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 |
CCCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
