| SpectraBase Spectrum ID |
9cITNqAAqCZ |
| Name |
TG 13:1_13:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
736.564190161 u |
| Formula |
C47H76O6 |
| InChI |
InChI=1S/C47H76O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11-8-5-2/h7,10-12,14-16,19,23-24,26,29,34,37,44H,4-6,8-9,13,17-18,20-22,25,27-28,30-33,35-36,38-43H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,24-23-,29-26-,37-34- |
| InChIKey |
ORSRDURYRKBBSJ-NHHOHLDBNA-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 |
CCC\C=C/CCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
