| SpectraBase Compound ID | EoPRmc9APaG |
|---|---|
| InChI | InChI=1S/C64H98O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-15-12-9-6-3)70-64(67)58-55-52-49-47-45-43-40-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-33,35-36,38-40,45,47,52,55,61H,4-6,9,12-15,20-21,25,28,31,34,37,41-44,46,48-51,53-54,56-60H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,40-23-,47-45-,55-52- |
| InChIKey | ITCAYZXJZINNPK-MPKOZUHJNA-N |
| Mol Weight | 963.5 g/mol |
| Molecular Formula | C64H98O6 |
| Exact Mass | 962.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ptsGeBjGMn |
|---|---|
| Name | TG 9:0_18:5_34:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 962.736340870 u |
| Formula | C64H98O6 |
| InChI | InChI=1S/C64H98O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-15-12-9-6-3)70-64(67)58-55-52-49-47-45-43-40-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-27,29-30,32-33,35-36,38-40,45,47,52,55,61H,4-6,9,12-15,20-21,25,28,31,34,37,41-44,46,48-51,53-54,56-60H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,30-29-,33-32-,36-35-,39-38-,40-23-,47-45-,55-52- |
| InChIKey | ITCAYZXJZINNPK-MPKOZUHJNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\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)C\C=C/C\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 |