| SpectraBase Spectrum ID |
BHB1YZPngqS |
| Name |
TG 8:0_22:6_31:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
976.845891320 u |
| Formula |
C64H112O6 |
| InChI |
InChI=1S/C64H112O6/c1-4-7-10-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-12-9-6-3)70-64(67)58-55-52-49-47-45-43-41-39-36-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24,36,39,43,45,49,52,61H,4-7,9-10,12-15,17,19-21,23,25-35,37-38,40-42,44,46-48,50-51,53-60H2,1-3H3/b11-8-,18-16-,24-22-,39-36-,45-43-,52-49- |
| InChIKey |
HXLQPWRZWSEXTO-HIJCSCLHNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)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 |
