| SpectraBase Spectrum ID |
20DJvMrKgoh |
| Name |
HBMP 18:3_22:6_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1078.723801124 u |
| Formula |
C64H103O11P |
| InChI |
InChI=1S/C64H103O11P/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-64(68)75-61(57-71-62(66)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16-21,25-28,30-33,37,40,46,49,60-61,65H,4-6,8,11,13-15,22-24,29,34-36,38-39,41-45,47-48,50-59H2,1-3H3,(H,69,70)/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,49-46- |
| InChIKey |
RKINFNDSOWVTDY-JDIMHVSNNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\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 |
