| SpectraBase Spectrum ID |
JB40VaUoPfR |
| Name |
HBMP 12:0_16:0_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
950.661200866 u |
| Formula |
C54H95O11P |
| InChI |
InChI=1S/C54H95O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h7,10,16,19,23-24,26,28,32,34,50-51,55H,4-6,8-9,11-15,17-18,20-22,25,27,29-31,33,35-49H2,1-3H3,(H,59,60)/b10-7-,19-16-,24-23-,28-26-,34-32- |
| InChIKey |
CIMLLCOUJQUTKE-NQTNHFILNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
