| SpectraBase Spectrum ID |
DLYX5duCGf1 |
| Name |
TG 19:2_19:2_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
948.814591192 u |
| Formula |
C62H108O6 |
| InChI |
InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h19-24,28-31,33-34,59H,4-18,25-27,32,35-58H2,1-3H3/b22-19-,23-20-,24-21-,31-28-,33-29-,34-30- |
| InChIKey |
VZDCLWRSXIVYKV-HWQURCRCNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
