| SpectraBase Spectrum ID |
HDMIhXna50D |
| Name |
TG O-22:5_18:0_18:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
914.772726379 u |
| Formula |
C61H102O5 |
| InChI |
InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-31,33,35,38-39,42,59H,4-6,9,12-15,18,21-24,27,29,32,34,36-37,40-41,43-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,33-26-,38-35-,42-39- |
| InChIKey |
CPLPMAHOVUIOLP-DPPLWIKANA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCC\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 |
