| SpectraBase Spectrum ID |
CI9zM88gS53 |
| Name |
TG 14:1_16:3_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
924.720690805 u |
| Formula |
C61H96O6 |
| InChI |
InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-25,27-28,30-31,33-34,36-37,39-40,58H,4-6,9,12-14,21-23,26,29,32,35,38,41-57H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,28-27-,31-30-,34-33-,39-37-,40-36- |
| InChIKey |
LDYLVZZUBSJWIL-DIMVTPQJNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
