| SpectraBase Spectrum ID |
BsnnX9giKGD |
| Name |
HBMP 18:1_18:5_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1000.676850930 u |
| Formula |
C58H97O11P |
| InChI |
InChI=1S/C58H97O11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-57(61)68-54(50-59)52-66-70(63,64)67-53-55(51-65-56(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)69-58(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24-28,34,37,43,46,54-55,59H,4-7,9-10,13-14,16,18-19,22-23,29-33,35-36,38-42,44-45,47-53H2,1-3H3,(H,63,64)/b11-8-,15-12-,20-17-,24-21-,27-25-,28-26-,37-34-,46-43- |
| InChIKey |
KHNGTHRXCRSRLE-JBZNWHBLNA-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/CCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCC)OC(=O)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 |
