| SpectraBase Spectrum ID |
KRFYN04jBC0 |
| Name |
TG 13:1_18:5_19:0 |
| 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/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h8,11-12,15,17,20,25,27,32,35,41,44,50H,4-7,9-10,13-14,16,18-19,21-24,26,28-31,33-34,36-40,42-43,45-49H2,1-3H3/b11-8-,15-12-,20-17-,27-25-,35-32-,44-41- |
| InChIKey |
LYJACKLLXYAQRS-MBUUVUMJNA-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)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)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 |
