| SpectraBase Spectrum ID |
I77q37mE6h7 |
| Name |
HBMP 16:4_22:6_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
994.629900737 u |
| Formula |
C58H91O11P |
| InChI |
InChI=1S/C58H91O11P/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-37-40-43-46-49-58(62)69-55(51-65-56(60)47-44-41-38-35-32-21-18-15-12-9-6-3)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-25,27-28,30-31,33-34,39-40,42-43,54-55,59H,4-6,9,12-14,21-23,26,29,32,35-38,41,44-53H2,1-3H3,(H,63,64)/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,28-27-,33-30-,34-31-,42-39-,43-40- |
| InChIKey |
SIBFBMZVHYSTLU-USDLHPPNNA-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 |
CCCC\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)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 |
