| SpectraBase Compound ID | FD31815k438 |
|---|---|
| InChI | InChI=1S/C97H156O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-47-49-50-52-54-57-59-62-65-68-71-74-77-80-83-95(100)107-86-92(98)87-109-114(103,104)110-88-93(99)89-111-115(105,106)112-91-94(113-97(102)85-82-79-76-73-70-67-64-61-56-33-30-27-24-21-18-15-12-9-6-3)90-108-96(101)84-81-78-75-72-69-66-63-60-58-55-53-51-48-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,45,47-48,51,56,61,67,70,76,79,92-94,98-99H,4-6,13-15,22-24,31-33,38-39,44,46,49-50,52-55,57-60,62-66,68-69,71-75,77-78,80-91H2,1-3H3,(H,103,104)(H,105,106)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,47-45-,51-48-,61-56-,70-67-,79-76- |
| InChIKey | MXOJHGJTRQVNCZ-JQENYRFLNA-N |
| Mol Weight | 1640.2 g/mol |
| Molecular Formula | C97H156O16P2 |
| Exact Mass | 1639.086863 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6GkfRZVBwB1 |
|---|---|
| Name | MLCL 22:6_32:6_34:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1639.086862923 u |
| Formula | C97H156O16P2 |
| InChI | InChI=1S/C97H156O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-47-49-50-52-54-57-59-62-65-68-71-74-77-80-83-95(100)107-86-92(98)87-109-114(103,104)110-88-93(99)89-111-115(105,106)112-91-94(113-97(102)85-82-79-76-73-70-67-64-61-56-33-30-27-24-21-18-15-12-9-6-3)90-108-96(101)84-81-78-75-72-69-66-63-60-58-55-53-51-48-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,45,47-48,51,56,61,67,70,76,79,92-94,98-99H,4-6,13-15,22-24,31-33,38-39,44,46,49-50,52-55,57-60,62-66,68-69,71-75,77-78,80-91H2,1-3H3,(H,103,104)(H,105,106)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,47-45-,51-48-,61-56-,70-67-,79-76- |
| InChIKey | MXOJHGJTRQVNCZ-JQENYRFLNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |