| SpectraBase Compound ID | KBJSH9XPIR6 |
|---|---|
| InChI | InChI=1S/C66H103O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-65(69)76-62(58-67)60-74-78(71,72)75-61-63(59-73-64(68)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,31-34,38-39,41-42,47-48,50-51,62-63,67H,4-6,9,12-15,18,22-23,29-30,35-37,40,43-46,49,52-61H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-,50-47-,51-48- |
| InChIKey | QCWGKAINXOHXNS-AMAOLTPYNA-N |
| Mol Weight | 1103.5 g/mol |
| Molecular Formula | C66H103O11P |
| Exact Mass | 1102.723801 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Dsg2Ije4YHW |
|---|---|
| Name | HBMP 22:6_22:6_16:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1102.723801124 u |
| Formula | C66H103O11P |
| InChI | InChI=1S/C66H103O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-65(69)76-62(58-67)60-74-78(71,72)75-61-63(59-73-64(68)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,31-34,38-39,41-42,47-48,50-51,62-63,67H,4-6,9,12-15,18,22-23,29-30,35-37,40,43-46,49,52-61H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-,50-47-,51-48- |
| InChIKey | QCWGKAINXOHXNS-AMAOLTPYNA-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 | CCCCCC\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 |