SpectraBase Spectrum ID |
C4KtDhOqw8t |
Name |
TG 19:1_19:1_24:6 |
Classification |
Glycerolipids [GL] |
Comments |
Triacylglyceride |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
986.830241256 u |
Formula |
C65H110O6 |
InChI |
InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28-30,32-33,35-38,43,46,62H,4-6,8-9,11-15,17-18,20-24,26-27,31,34,39-42,44-45,47-61H2,1-3H3/b10-7-,19-16-,28-25-,33-32-,36-29-,37-30-,38-35-,46-43- |
InChIKey |
UWTBGQSFWFFBNE-HVHBNGQVNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |