| SpectraBase Spectrum ID |
B8p5oBWVD6I |
| Name |
CL 14:0_16:2_18:1_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1372.940926963 u |
| Formula |
C75H138O17P2 |
| InChI |
InChI=1S/C75H138O17P2/c1-5-9-13-17-21-25-29-32-34-37-41-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-38-35-33-30-26-22-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-40-36-31-27-23-19-15-11-7-3/h15,19,27,31-35,69-71,76H,5-14,16-18,20-26,28-30,36-68H2,1-4H3,(H,81,82)(H,83,84)/b19-15-,31-27-,34-32-,35-33- |
| InChIKey |
UNVIBSIUICYMTK-YNRQDMBXNA-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 |
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
