| SpectraBase Spectrum ID |
21Seep94wsG |
| Name |
TG 9:0_16:1_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
860.689390676 u |
| Formula |
C56H92O6 |
| InChI |
InChI=1S/C56H92O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-15-12-9-6-3)62-56(59)50-47-44-41-39-37-34-21-19-17-14-11-8-5-2/h7,10,16,18-19,21-23,25-26,28-29,31-32,35-36,53H,4-6,8-9,11-15,17,20,24,27,30,33-34,37-52H2,1-3H3/b10-7-,18-16-,21-19-,23-22-,26-25-,29-28-,32-31-,36-35- |
| InChIKey |
GOJVBIVRMUXJKP-JGTQZHPMNA-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)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
