| SpectraBase Compound ID | I6YOHriBblj |
|---|---|
| InChI | InChI=1S/C64H107O11P/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-38-41-44-47-50-53-62(66)71-57-61(75-64(68)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26,28,34-35,37,39,43,45-46,48,60-61,65H,4-7,10,13-16,19,22-25,27,29-33,36,38,40-42,44,47,49-59H2,1-3H3,(H,69,70)/b11-8-,12-9-,20-17-,21-18-,28-26-,37-34-,39-35-,46-43-,48-45- |
| InChIKey | HGBWVJCOCAPLFI-MSQHYFMYNA-N |
| Mol Weight | 1083.5 g/mol |
| Molecular Formula | C64H107O11P |
| Exact Mass | 1082.755101 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GnvHPA1hpuv |
|---|---|
| Name | HBMP 16:4_20:5_22:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1082.755101252 u |
| Formula | C64H107O11P |
| InChI | InChI=1S/C64H107O11P/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-38-41-44-47-50-53-62(66)71-57-61(75-64(68)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26,28,34-35,37,39,43,45-46,48,60-61,65H,4-7,10,13-16,19,22-25,27,29-33,36,38,40-42,44,47,49-59H2,1-3H3,(H,69,70)/b11-8-,12-9-,20-17-,21-18-,28-26-,37-34-,39-35-,46-43-,48-45- |
| InChIKey | HGBWVJCOCAPLFI-MSQHYFMYNA-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)CCC\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 |