| SpectraBase Spectrum ID |
GXTr4n2Gxqk |
| Name |
HBMP 20:5_20:5_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1046.661200866 u |
| Formula |
C62H95O11P |
| InChI |
InChI=1S/C62H95O11P/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-61(65)72-58(54-63)56-70-74(67,68)71-57-59(55-69-60(64)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)73-62(66)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-36,40-41,43-44,58-59,63H,4-6,13-15,22-24,29-30,37-39,42,45-57H2,1-3H3,(H,67,68)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,34-31-,35-32-,36-33-,43-40-,44-41- |
| InChIKey |
KLEGXYDDHOJXEE-FXQXNBMSNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCC\C=C/C\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 |
