| SpectraBase Compound ID | 5N7LjL5CML9 |
|---|---|
| InChI | InChI=1S/C68H107O11P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-67(71)78-64(60-69)62-76-80(73,74)77-63-65(61-75-66(70)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)79-68(72)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,32-36,40-41,43-44,49-50,52-53,64-65,69H,4-6,9,12-15,18,21-24,30-31,37-39,42,45-48,51,54-63H2,1-3H3,(H,73,74)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,52-49-,53-50- |
| InChIKey | ZMNVMBPVDKWEIH-KTSKQPPBNA-N |
| Mol Weight | 1131.6 g/mol |
| Molecular Formula | C68H107O11P |
| Exact Mass | 1130.755101 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3uDXub3wqov |
|---|---|
| Name | HBMP 22:6_22:6_18:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1130.755101252 u |
| Formula | C68H107O11P |
| InChI | InChI=1S/C68H107O11P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-67(71)78-64(60-69)62-76-80(73,74)77-63-65(61-75-66(70)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)79-68(72)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,32-36,40-41,43-44,49-50,52-53,64-65,69H,4-6,9,12-15,18,21-24,30-31,37-39,42,45-48,51,54-63H2,1-3H3,(H,73,74)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,36-27-,43-40-,44-41-,52-49-,53-50- |
| InChIKey | ZMNVMBPVDKWEIH-KTSKQPPBNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\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 |