SpectraBase Spectrum ID |
3yj1hXBmPs0 |
Name |
TG 8:0_13:1_18:5 |
Classification |
Glycerolipids [GL] |
Comments |
Triacylglyceride |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
668.501589904 u |
Formula |
C42H68O6 |
InChI |
InChI=1S/C42H68O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-30-27-24-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23,25,29,32,39H,4-6,8-9,12-13,16,18-19,22,24,26-28,30-31,33-38H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,25-23-,32-29- |
InChIKey |
DJAGECVGZRZWIT-HEIVBJJSNA-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 |
CCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |