| SpectraBase Spectrum ID |
C9df00IMcrA |
| Name |
TG 16:4_16:4_17:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
804.626790419 u |
| Formula |
C52H84O6 |
| InChI |
InChI=1S/C52H84O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,31,35,37-38,40,49H,4-7,10,13-16,19,22-25,28,30,32-34,36,39,41-48H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,31-27-,38-35-,40-37- |
| InChIKey |
WLALVBUFEDDDBH-BPPSVBGMNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
