| SpectraBase Compound ID | DAH72zKOul1 |
|---|---|
| InChI | InChI=1S/C67H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-27,29-30,32-33,35-36,38-40,45-46,48-49,64H,4-6,9,13-14,18,22-23,28,31,34,37,41-44,47,50-63H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,33-32-,36-35-,39-26-,40-38-,48-45-,49-46- |
| InChIKey | AQMUUIGXCRPYBF-OVOIKCFVNA-N |
| Mol Weight | 1003.5 g/mol |
| Molecular Formula | C67H102O6 |
| Exact Mass | 1002.767641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8g3W04lQUp6 |
|---|---|
| Name | TG 16:2_18:4_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1002.767640998 u |
| Formula | C67H102O6 |
| InChI | InChI=1S/C67H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-39-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-27,29-30,32-33,35-36,38-40,45-46,48-49,64H,4-6,9,13-14,18,22-23,28,31,34,37,41-44,47,50-63H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,30-29-,33-32-,36-35-,39-26-,40-38-,48-45-,49-46- |
| InChIKey | AQMUUIGXCRPYBF-OVOIKCFVNA-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 | CCC\C=C/C\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/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 |