SpectraBase Spectrum ID |
9h13fJwxc3R |
Name |
TG 14:0_25:0_26:6 |
Classification |
Glycerolipids [GL] |
Comments |
Triacylglyceride |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1032.908491578 u |
Formula |
C68H120O6 |
InChI |
InChI=1S/C68H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-42-40-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,36-37,41,43,65H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-35,38-40,42,44-64H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,37-36-,43-41- |
InChIKey |
VXKJEXRERGLVFZ-WCJLXYOINA-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+Na]+ |
SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCC\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 |