| SpectraBase Spectrum ID |
1bJw6sqC8OU |
| Name |
TG 17:1_20:5_27:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1018.892841514 u |
| Formula |
C67H118O6 |
| InChI |
InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-38-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,24,26-27,29,40,43,49,52,64H,4-7,9-10,12-16,18-19,21-23,25,28,30-39,41-42,44-48,50-51,53-63H2,1-3H3/b11-8-,20-17-,27-24-,29-26-,43-40-,52-49- |
| InChIKey |
AFCQCBSXZCCSFM-JUZQWTKNNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCC)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 |
