| SpectraBase Compound ID | 3xaOrDmA2aH |
|---|---|
| InChI | InChI=1S/C61H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-22-20-17-14-11-8-5-2/h7,10-11,14,16,19-20,22-24,26-27,29-30,32-33,35-36,39,42,58H,4-6,8-9,12-13,15,17-18,21,25,28,31,34,37-38,40-41,43-57H2,1-3H3/b10-7-,14-11-,19-16-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,42-39- |
| InChIKey | VLEIGHLHELQFBB-ZSKRUMKYNA-N |
| Mol Weight | 927.4 g/mol |
| Molecular Formula | C61H98O6 |
| Exact Mass | 926.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A3FoEyEKH07 |
|---|---|
| Name | TG 12:0_16:2_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 926.736340870 u |
| Formula | C61H98O6 |
| InChI | InChI=1S/C61H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-22-20-17-14-11-8-5-2/h7,10-11,14,16,19-20,22-24,26-27,29-30,32-33,35-36,39,42,58H,4-6,8-9,12-13,15,17-18,21,25,28,31,34,37-38,40-41,43-57H2,1-3H3/b10-7-,14-11-,19-16-,22-20-,24-23-,27-26-,30-29-,33-32-,36-35-,42-39- |
| InChIKey | VLEIGHLHELQFBB-ZSKRUMKYNA-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 | CCCCCCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |