| SpectraBase Spectrum ID |
GEGwdDMaF22 |
| Name |
TG 9:0_13:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.517239968 u |
| Formula |
C43H70O6 |
| InChI |
InChI=1S/C43H70O6/c1-4-7-10-13-16-18-20-21-22-23-24-26-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-15-12-9-6-3)49-43(46)37-34-31-28-25-19-17-14-11-8-5-2/h7,10-11,14,16,18,21-22,24,26,30,33,40H,4-6,8-9,12-13,15,17,19-20,23,25,27-29,31-32,34-39H2,1-3H3/b10-7-,14-11-,18-16-,22-21-,26-24-,33-30- |
| InChIKey |
BPARJMVUVXMBQX-QZSNBHMTNA-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 |
CCCCCCCCC(=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 |
