| SpectraBase Spectrum ID |
20sWnydgQaT |
| Name |
TG 11:0_18:5_28:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
914.736340870 u |
| Formula |
C60H98O6 |
| InChI |
InChI=1S/C60H98O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-36-37-39-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-18-15-12-9-6-3)66-60(63)54-51-48-45-42-40-38-35-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,35,40,42,48,51,57H,4-6,9,12-15,18,21-22,26,29-34,36-39,41,43-47,49-50,52-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,35-24-,42-40-,51-48- |
| InChIKey |
RPWHFTFQYCXWAL-ZTNXDODDNA-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 |
CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\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 |
