| SpectraBase Spectrum ID |
CQ6XP0wfP2S |
| Name |
DGCC 10:0_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
681.517968242 u |
| Formula |
C39H71NO8 |
| InChI |
InChI=1S/C39H71NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-37(42)48-35(33-46-36(41)29-27-25-23-13-11-9-7-2)34-47-39(38(43)44)45-32-31-40(3,4)5/h15-16,18-19,35,39H,6-14,17,20-34H2,1-5H3/b16-15-,19-18- |
| InChIKey |
DHESSRRDOARDKJ-GJLVVWLQNA-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(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
