| SpectraBase Compound ID | CghTAgwfeqK |
|---|---|
| InChI | InChI=1S/C58H93O11P/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-58(62)69-55(51-65-56(60)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,9-12,14,16,18-21,23,25-26,28,30-31,33,39,42,54-55,59H,4-6,8,13,15,17,22,24,27,29,32,34-38,40-41,43-53H2,1-3H3,(H,63,64)/b10-7-,12-9-,14-11-,19-16-,21-18-,23-20-,26-25-,31-28-,33-30-,42-39- |
| InChIKey | UVYZZEFXEJDBET-AHZCXFIONA-N |
| Mol Weight | 997.3 g/mol |
| Molecular Formula | C58H93O11P |
| Exact Mass | 996.645551 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6FJ1NPQvPYJ |
|---|---|
| Name | HBMP 16:4_20:4_16:2 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 996.645550802 u |
| Formula | C58H93O11P |
| InChI | InChI=1S/C58H93O11P/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-58(62)69-55(51-65-56(60)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,9-12,14,16,18-21,23,25-26,28,30-31,33,39,42,54-55,59H,4-6,8,13,15,17,22,24,27,29,32,34-38,40-41,43-53H2,1-3H3,(H,63,64)/b10-7-,12-9-,14-11-,19-16-,21-18-,23-20-,26-25-,31-28-,33-30-,42-39- |
| InChIKey | UVYZZEFXEJDBET-AHZCXFIONA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCC\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 |