| SpectraBase Compound ID | IrSinVVUYYm |
|---|---|
| InChI | InChI=1S/C70H111O11P/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-69(73)80-66(62-71)64-78-82(75,76)79-65-67(63-77-68(72)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)81-70(74)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-30,33-34,36-37,42-43,45-46,51-52,54-55,66-67,71H,4-6,9,12-15,18,21-24,31-32,35,38-41,44,47-50,53,56-65H2,1-3H3,(H,75,76)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,45-42-,46-43-,54-51-,55-52- |
| InChIKey | OVGYDFPTCLEWMY-SABPWEHWNA-N |
| Mol Weight | 1159.6 g/mol |
| Molecular Formula | C70H111O11P |
| Exact Mass | 1158.786401 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9UfGZA0nEOY |
|---|---|
| Name | HBMP 22:6_22:6_20:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1158.786401381 u |
| Formula | C70H111O11P |
| InChI | InChI=1S/C70H111O11P/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-69(73)80-66(62-71)64-78-82(75,76)79-65-67(63-77-68(72)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)81-70(74)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-30,33-34,36-37,42-43,45-46,51-52,54-55,66-67,71H,4-6,9,12-15,18,21-24,31-32,35,38-41,44,47-50,53,56-65H2,1-3H3,(H,75,76)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,45-42-,46-43-,54-51-,55-52- |
| InChIKey | OVGYDFPTCLEWMY-SABPWEHWNA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=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 |