| SpectraBase Spectrum ID |
8Igg3gjdzPt |
| Name |
DGCC 36:1_40:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1338.237871205 u |
| Formula |
C86H163NO8 |
| InChI |
InChI=1S/C86H163NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(89)95-82(81-94-86(85(90)91)92-79-78-87(3,4)5)80-93-83(88)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,82,86H,6-17,19,21-23,28-81H2,1-5H3/b20-18-,26-24-,27-25- |
| InChIKey |
QCJYHUJMTWSLRR-QXEUJBJXNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
