| SpectraBase Spectrum ID |
CIikuRk1Pyg |
| Name |
TG 9:0_22:5_28:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
936.720690805 u |
| Formula |
C62H96O6 |
| InChI |
InChI=1S/C62H96O6/c1-4-7-10-13-16-18-20-22-24-26-28-29-30-31-32-33-35-36-38-40-42-44-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-15-12-9-6-3)68-62(65)56-53-50-47-45-43-41-39-37-34-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-29,31-32,34-37,40-43,59H,4-6,9,12-15,20-21,26-27,30,33,38-39,44-58H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,29-28-,32-31-,36-35-,37-34-,42-40-,43-41- |
| InChIKey |
SUJFVORMWKFOTB-CUPPINQGNA-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 |
CCCCCCCCC(=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/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
