| SpectraBase Spectrum ID |
7MOtjAqQHsv |
| Name |
TG 18:5_19:2_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
916.751990934 u |
| Formula |
C60H100O6 |
| InChI |
InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,20-21,23,25,27-29,31-32,37,40,46,49,57H,4-8,10-11,13-17,19,22,24,26,30,33-36,38-39,41-45,47-48,50-56H2,1-3H3/b12-9-,21-18-,23-20-,28-25-,31-27-,32-29-,40-37-,49-46- |
| InChIKey |
FTJMQNYAEIBDIE-OPJIDIPUNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=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/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
