| SpectraBase Compound ID | B1PTmS7brx2 |
|---|---|
| InChI | InChI=1S/C39H72O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-15-12-9-6-3)34-43-37(40)31-28-25-14-11-8-5-2/h19-20,36H,4-18,21-35H2,1-3H3/b20-19- |
| InChIKey | NEPGGMPKCAIONX-VXPUYCOJNA-N |
| Mol Weight | 637.0 g/mol |
| Molecular Formula | C39H72O6 |
| Exact Mass | 636.53289 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IpbT9GCToaX |
|---|---|
| Name | TG 9:0_9:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 636.532890032 u |
| Formula | C39H72O6 |
| InChI | InChI=1S/C39H72O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-15-12-9-6-3)34-43-37(40)31-28-25-14-11-8-5-2/h19-20,36H,4-18,21-35H2,1-3H3/b20-19- |
| InChIKey | NEPGGMPKCAIONX-VXPUYCOJNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |