| SpectraBase Spectrum ID |
4Hm8G33gI2c |
| Name |
DLCL 16:0_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Dilysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
846.465945728 u |
| Formula |
C39H76O15P2 |
| InChI |
InChI=1S/C39H76O15P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-39(44)50-30-36(41)32-52-56(47,48)54-34-37(42)33-53-55(45,46)51-31-35(40)29-49-38(43)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,35-37,40-42H,3-9,11,13-34H2,1-2H3,(H,45,46)(H,47,48)/b12-10- |
| InChIKey |
SRIAUAMSZAGHGZ-BENRWUELNA-N |
| Ion Polarity |
N |
| 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 |
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
