| SpectraBase Spectrum ID |
14ew22lTK32 |
| Name |
MLCL 16:0_16:0_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Lysocardiolipin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1160.726911442 u |
| Formula |
C61H110O16P2 |
| InChI |
InChI=1S/C61H110O16P2/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-35-38-41-44-47-59(64)71-50-56(62)51-73-78(67,68)74-52-57(63)53-75-79(69,70)76-55-58(77-61(66)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)54-72-60(65)48-45-42-39-36-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28,31,35,38,56-58,62-63H,4-6,8-9,11-15,17-18,20-24,27,29-30,32-34,36-37,39-55H2,1-3H3,(H,67,68)(H,69,70)/b10-7-,19-16-,26-25-,31-28-,38-35- |
| InChIKey |
JVHUZHGUDVKDBM-VHGXZQLFNA-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(COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
