| SpectraBase Spectrum ID |
KI9SpK9MnBx |
| Name |
TG 16:0_24:1_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1072.939791707 u |
| Formula |
C71H124O6 |
| InChI |
InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-33,35-36,39,41,68H,4-6,8-9,11-15,17-18,20-24,26,28-29,34,37-38,40,42-67H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,33-31-,36-35-,41-39- |
| InChIKey |
LOYUUVAHEHJYSK-XXZODEIYNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
