| SpectraBase Spectrum ID |
4O7E98b3B4h |
| Name |
HBMP 22:1_22:6_20:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1168.864651703 u |
| Formula |
C70H121O11P |
| InChI |
InChI=1S/C70H121O11P/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/h8,11,17,20,25-30,34,37,43,46,52,55,66-67,71H,4-7,9-10,12-16,18-19,21-24,31-33,35-36,38-42,44-45,47-51,53-54,56-65H2,1-3H3,(H,75,76)/b11-8-,20-17-,28-25-,29-26-,30-27-,37-34-,46-43-,55-52- |
| InChIKey |
CCQAMDRCSNANMD-NSLJRDQFNA-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/CCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)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 |
