| SpectraBase Spectrum ID |
Cp2MGEjc9H5 |
| Name |
TG 9:0_18:3_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.611140354 u |
| Formula |
C50H82O6 |
| InChI |
InChI=1S/C50H82O6/c1-4-7-10-13-16-18-20-22-24-25-27-28-30-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-15-12-9-6-3)56-50(53)44-41-38-35-33-31-29-26-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-28,47H,4-6,9,12-15,20-21,25,29-46H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,26-23-,28-27- |
| InChIKey |
TXTNZALRPXQXEH-XONHJLFYNA-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 |
CCCCCCCCC(=O)OCC(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\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 |
