| SpectraBase Spectrum ID |
JbeLEf93yye |
| Name |
CL 28:0_36:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Cardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1340.878326705 u |
| Formula |
C73H130O17P2 |
| InChI |
InChI=1S/C73H130O17P2/c1-5-9-13-17-21-25-29-30-31-32-33-34-35-36-40-42-46-50-54-58-71(76)84-64-69(90-73(78)60-56-52-48-44-39-28-24-20-16-12-8-4)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(89-72(77)59-55-51-47-43-38-27-23-19-15-11-7-3)63-83-70(75)57-53-49-45-41-37-26-22-18-14-10-6-2/h9,13,21,25,30-31,33-34,36,40,46,50,67-69,74H,5-8,10-12,14-20,22-24,26-29,32,35,37-39,41-45,47-49,51-66H2,1-4H3,(H,79,80)(H,81,82)/b13-9-,25-21-,31-30-,34-33-,40-36-,50-46- |
| InChIKey |
ZFFIYQXFNHFAEY-GASZMJAPNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
