| SpectraBase Spectrum ID |
5KDH4I0RI51 |
| Name |
TG 10:0_16:4_18:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
740.595490290 u |
| Formula |
C47H80O6 |
| InChI |
InChI=1S/C47H80O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h8,11,17,19,22-24,27,32,35,44H,4-7,9-10,12-16,18,20-21,25-26,28-31,33-34,36-43H2,1-3H3/b11-8-,19-17-,23-22-,27-24-,35-32- |
| InChIKey |
GRAVXJNSWCUJLC-MVVSXBCXNA-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 |
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC\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 |
