| SpectraBase Spectrum ID |
8N1RyPHjrki |
| Name |
HBMP 16:4_22:6_18:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1044.645550802 u |
| Formula |
C62H93O11P |
| InChI |
InChI=1S/C62H93O11P/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-62(66)73-59(55-69-60(64)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2)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/h7-12,16-21,25-27,29-31,33,35-39,43-44,46-47,58-59,63H,4-6,13-15,22-24,28,32,34,40-42,45,48-57H2,1-3H3,(H,67,68)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,31-26-,37-33-,38-35-,39-36-,46-43-,47-44- |
| InChIKey |
VGYZSUDEOMCIOF-PIVXFIFZNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 |
