| SpectraBase Spectrum ID |
BOAs1BXbgcg |
| Name |
TG 15:0_22:6_23:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
962.830241256 u |
| Formula |
C63H110O6 |
| InChI |
InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,35,39,42,48,51,60H,4-7,9-10,12-16,18-19,21-25,27,29-31,33-34,36-38,40-41,43-47,49-50,52-59H2,1-3H3/b11-8-,20-17-,28-26-,35-32-,42-39-,51-48- |
| InChIKey |
HQTHRGLZYSSBCS-FSSFIOBKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CC\C=C/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 |
