| SpectraBase Compound ID | I2Ipuga0xF1 |
|---|---|
| InChI | InChI=1S/C107H180O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-67-69-72-75-78-81-84-87-90-93-105(110)117-96-102(108)97-119-124(113,114)120-98-103(109)99-121-125(115,116)122-101-104(123-107(112)95-92-89-86-83-80-77-74-71-66-33-30-27-24-21-18-15-12-9-6-3)100-118-106(111)94-91-88-85-82-79-76-73-70-68-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,66,71,77,80,86,89,102-104,108-109H,4-6,13-15,22-24,31-33,38-39,44-65,67-70,72-76,78-79,81-85,87-88,90-101H2,1-3H3,(H,113,114)(H,115,116)/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-,71-66-,80-77-,89-86- |
| InChIKey | ALAUHIZERAQEAY-MELXMFHSNA-N |
| Mol Weight | 1784.5 g/mol |
| Molecular Formula | C107H180O16P2 |
| Exact Mass | 1783.274664 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KZcRgLTCajT |
|---|---|
| Name | MLCL 22:6_38:5_38:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysocardiolipin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1783.274663696 u |
| Formula | C107H180O16P2 |
| InChI | InChI=1S/C107H180O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-67-69-72-75-78-81-84-87-90-93-105(110)117-96-102(108)97-119-124(113,114)120-98-103(109)99-121-125(115,116)122-101-104(123-107(112)95-92-89-86-83-80-77-74-71-66-33-30-27-24-21-18-15-12-9-6-3)100-118-106(111)94-91-88-85-82-79-76-73-70-68-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,66,71,77,80,86,89,102-104,108-109H,4-6,13-15,22-24,31-33,38-39,44-65,67-70,72-76,78-79,81-85,87-88,90-101H2,1-3H3,(H,113,114)(H,115,116)/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-,71-66-,80-77-,89-86- |
| InChIKey | ALAUHIZERAQEAY-MELXMFHSNA-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/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC\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 |