| SpectraBase Spectrum ID |
2qrj5RakEF6 |
| Name |
HBMP 16:4_18:3_18:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.645550802 u |
| Formula |
C58H93O11P |
| InChI |
InChI=1S/C58H93O11P/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-56(60)65-51-55(69-58(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-67-70(63,64)66-52-54(50-59)68-57(61)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3/h7-12,16-21,25-29,33,39,42,54-55,59H,4-6,13-15,22-24,30-32,34-38,40-41,43-53H2,1-3H3,(H,63,64)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-29-,42-39- |
| InChIKey |
VFVXPBWWVWSQIH-UOVRIMQANA-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 |
CC\C=C/C\C=C/C\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)CCCCCCC\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 |
