| SpectraBase Compound ID | GjUWmgTvIPJ |
|---|---|
| InChI | InChI=1S/C62H95NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-60(65)71-58(57-70-62(61(66)67)68-55-54-63(3,4)5)56-69-59(64)52-50-48-46-44-42-40-38-36-34-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-27,29-30,32-34,36-37,39-40,42,46,48,58,62H,6-7,12-13,18-19,24-25,28,31,35,38,41,43-45,47,49-57H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-29-,33-32-,36-34-,39-37-,42-40-,48-46- |
| InChIKey | CXZFKFGETQQRJD-GGEPOWEYNA-N |
| Mol Weight | 982.4 g/mol |
| Molecular Formula | C62H95NO8 |
| Exact Mass | 981.705769 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3wMEETHe3GS |
|---|---|
| Name | DGCC 22:6_30:7 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 981.705769015 u |
| Formula | C62H95NO8 |
| InChI | InChI=1S/C62H95NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-60(65)71-58(57-70-62(61(66)67)68-55-54-63(3,4)5)56-69-59(64)52-50-48-46-44-42-40-38-36-34-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-27,29-30,32-34,36-37,39-40,42,46,48,58,62H,6-7,12-13,18-19,24-25,28,31,35,38,41,43-45,47,49-57H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,30-29-,33-32-,36-34-,39-37-,42-40-,48-46- |
| InChIKey | CXZFKFGETQQRJD-GGEPOWEYNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/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 |