| SpectraBase Spectrum ID |
CElJGYKevMN |
| Name |
TG 12:0_20:5_25:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
922.798941127 u |
| Formula |
C60H106O6 |
| InChI |
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-33-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-32-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26,35,37,42,45,57H,4-7,9-10,12-16,18-19,21-23,25,27-34,36,38-41,43-44,46-56H2,1-3H3/b11-8-,20-17-,26-24-,37-35-,45-42- |
| InChIKey |
MULMDWHTRZNEFJ-XOUKNJSCNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCC\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 |
