| SpectraBase Compound ID | Kfwi4omPn5J |
|---|---|
| InChI | InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-43-45-46-49-51-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-53-48-33-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-52-50-47-44-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-42,44,48,53,59,62,68,71,84-86,90-91H,4-6,13-15,22-24,31-33,38-39,43,45-47,49-52,54-58,60-61,63-67,69-70,72-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,41-40-,44-42-,53-48-,62-59-,71-68- |
| InChIKey | CQVSRSZKQAHVEY-DZSWNGQLNA-N |
| Mol Weight | 1532.1 g/mol |
| Molecular Formula | C89H144O16P2 |
| Exact Mass | 1530.992963 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4bvDRg1oUTQ |
|---|---|
| Name | MLCL 22:6_28:5_30:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1530.992962537 u |
| Formula | C89H144O16P2 |
| InChI | InChI=1S/C89H144O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-41-43-45-46-49-51-54-57-60-63-66-69-72-75-87(92)99-78-84(90)79-101-106(95,96)102-80-85(91)81-103-107(97,98)104-83-86(105-89(94)77-74-71-68-65-62-59-56-53-48-33-30-27-24-21-18-15-12-9-6-3)82-100-88(93)76-73-70-67-64-61-58-55-52-50-47-44-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-42,44,48,53,59,62,68,71,84-86,90-91H,4-6,13-15,22-24,31-33,38-39,43,45-47,49-52,54-58,60-61,63-67,69-70,72-83H2,1-3H3,(H,95,96)(H,97,98)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,41-40-,44-42-,53-48-,62-59-,71-68- |
| InChIKey | CQVSRSZKQAHVEY-DZSWNGQLNA-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/CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCC\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 |