| SpectraBase Spectrum ID |
7GLw4qVZTgB |
| Name |
DGCC 16:1_36:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1001.862269659 u |
| Formula |
C62H115NO8 |
| InChI |
InChI=1S/C62H115NO8/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-60(65)71-58(57-70-62(61(66)67)68-55-54-63(3,4)5)56-69-59(64)52-50-48-46-44-42-40-19-17-15-13-11-9-7-2/h17-20,22-23,58,62H,6-16,21,24-57H2,1-5H3/b19-17-,20-18-,23-22- |
| InChIKey |
MPDKBYUMHHUWOK-POFXHITBNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
