| SpectraBase Compound ID | HMacpEgS4Nl |
|---|---|
| InChI | InChI=1S/C32H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)39-28-29(34)27-38-26-25-30(32(36)37)33(2,3)4/h9-10,12-13,29-30,34H,5-8,11,14-28H2,1-4H3/b10-9-,13-12- |
| InChIKey | OIEGSIWGNRUWCO-UTJQPWESNA-N |
| Mol Weight | 553.8 g/mol |
| Molecular Formula | C32H59NO6 |
| Exact Mass | 553.434239 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1K5TXQehRbz |
|---|---|
| Name | LDGTS 22:2 |
| Classification | Glycerolipids [GL] |
| Comments | Lysodiacylglyceryl trimethylhomoserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 553.434238618 u |
| Formula | C32H59NO6 |
| InChI | InChI=1S/C32H59NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)39-28-29(34)27-38-26-25-30(32(36)37)33(2,3)4/h9-10,12-13,29-30,34H,5-8,11,14-28H2,1-4H3/b10-9-,13-12- |
| InChIKey | OIEGSIWGNRUWCO-UTJQPWESNA-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+H]+ |
| SMILES | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCC(O)COCCC(C([O-])=O)[N+](C)(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |