| SpectraBase Spectrum ID |
Em5cNY1LI0a |
| Name |
TG 17:1_18:4_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
938.736340870 u |
| Formula |
C62H98O6 |
| InChI |
InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-28,30-31,33-35,40-41,43-44,59H,4-6,9,12-15,18,21-23,29,32,36-39,42,45-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-24-,28-25-,31-30-,34-26-,35-33-,43-40-,44-41- |
| InChIKey |
QJGAKWIDXJZXBB-RMRFHCGBNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |
