| SpectraBase Spectrum ID |
5ktWtP6tXS3 |
| Name |
TG 9:0_16:4_17:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.579840226 u |
| Formula |
C45H78O6 |
| InChI |
InChI=1S/C45H78O6/c1-4-7-10-13-16-18-20-22-24-25-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-15-12-9-6-3)51-45(48)39-36-33-30-28-26-23-21-19-17-14-11-8-5-2/h8,11,17,19,23,26,30,33,42H,4-7,9-10,12-16,18,20-22,24-25,27-29,31-32,34-41H2,1-3H3/b11-8-,19-17-,26-23-,33-30- |
| InChIKey |
AMHCZHZUSZJCNU-OUPOZYGANA-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 |
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)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 |
