| SpectraBase Compound ID | HtQgjRtRAAV |
|---|---|
| InChI | InChI=1S/C93H152O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-49-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)84-104-91(96)78-74-70-66-62-58-54-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,12-13,16,21-28,33-39,43-49,53,57,65,69,87-89,94H,5-8,10-11,14-15,17-20,29-32,40-42,50-52,54-56,58-64,66-68,70-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,49-36-,57-53-,69-65- |
| InChIKey | OBKOYBBXLSIJRT-WAJHWKBUNA-N |
| Mol Weight | 1604.2 g/mol |
| Molecular Formula | C93H152O17P2 |
| Exact Mass | 1603.050477 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1bzAx8flumO |
|---|---|
| Name | CL 18:3_22:6_22:3_22:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Cardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1603.050477413 u |
| Formula | C93H152O17P2 |
| InChI | InChI=1S/C93H152O17P2/c1-5-9-13-17-21-25-29-33-37-40-43-46-50-53-57-61-65-69-73-77-90(95)103-83-88(109-92(97)79-75-71-67-63-59-55-49-36-32-28-24-20-16-12-8-4)85-107-111(99,100)105-81-87(94)82-106-112(101,102)108-86-89(110-93(98)80-76-72-68-64-60-56-52-48-45-42-39-35-31-27-23-19-15-11-7-3)84-104-91(96)78-74-70-66-62-58-54-51-47-44-41-38-34-30-26-22-18-14-10-6-2/h9,12-13,16,21-28,33-39,43-49,53,57,65,69,87-89,94H,5-8,10-11,14-15,17-20,29-32,40-42,50-52,54-56,58-64,66-68,70-86H2,1-4H3,(H,99,100)(H,101,102)/b13-9-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,46-43-,47-44-,48-45-,49-36-,57-53-,69-65- |
| InChIKey | OBKOYBBXLSIJRT-WAJHWKBUNA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |