| SpectraBase Spectrum ID |
7Uhn73cq37F |
| Name |
HBMP 16:1_18:5_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1054.723801124 u |
| Formula |
C62H103O11P |
| InChI |
InChI=1S/C62H103O11P/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h8,11,16-17,19-21,24-27,29-31,38,41,47,50,58-59,63H,4-7,9-10,12-15,18,22-23,28,32-37,39-40,42-46,48-49,51-57H2,1-3H3,(H,67,68)/b11-8-,19-16-,20-17-,24-21-,27-25-,30-29-,31-26-,41-38-,50-47- |
| InChIKey |
WDCDLVVYOFEDGD-GFSIZYLYNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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 |
