| SpectraBase Spectrum ID |
CvST3pjUHZe |
| Name |
TG 9:0_19:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
822.673740612 u |
| Formula |
C53H90O6 |
| InChI |
InChI=1S/C53H90O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-30-31-33-35-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-15-12-9-6-3)59-53(56)47-44-41-38-36-34-32-29-25-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,27-28,31,33,37,40,50H,4-6,8-9,11-15,17,19-21,23,25-26,29-30,32,34-36,38-39,41-49H2,1-3H3/b10-7-,18-16-,24-22-,28-27-,33-31-,40-37- |
| InChIKey |
DBGHOWNPMIMKGP-UQMSUIOONA-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 |
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CC\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 |
