| SpectraBase Compound ID | 8FKiyYFSNSJ |
|---|---|
| InChI | InChI=1S/C66H109O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26,28,32,34,37,39,41-42,47-48,50-51,62-63,67H,4-7,10,13-16,19,22-25,27,29-31,33,35-36,38,40,43-46,49,52-61H2,1-3H3,(H,71,72)/b11-8-,12-9-,20-17-,21-18-,28-26-,34-32-,41-37-,42-39-,50-47-,51-48- |
| InChIKey | YCAVXAWCXVEZDB-DRDVOKDYNA-N |
| Mol Weight | 1109.6 g/mol |
| Molecular Formula | C66H109O11P |
| Exact Mass | 1108.770751 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GhyArzu64q |
|---|---|
| Name | HBMP 16:4_22:6_22:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1108.770751317 u |
| Formula | C66H109O11P |
| InChI | InChI=1S/C66H109O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26,28,32,34,37,39,41-42,47-48,50-51,62-63,67H,4-7,10,13-16,19,22-25,27,29-31,33,35-36,38,40,43-46,49,52-61H2,1-3H3,(H,71,72)/b11-8-,12-9-,20-17-,21-18-,28-26-,34-32-,41-37-,42-39-,50-47-,51-48- |
| InChIKey | YCAVXAWCXVEZDB-DRDVOKDYNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\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 |