| SpectraBase Spectrum ID |
2eu43U2H4xw |
| Name |
HBMP 12:0_22:4_14:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
952.676850930 u |
| Formula |
C54H97O11P |
| InChI |
InChI=1S/C54H97O11P/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-32-29-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h7,10,16,19,22-23,25-26,50-51,55H,4-6,8-9,11-15,17-18,20-21,24,27-49H2,1-3H3,(H,59,60)/b10-7-,19-16-,23-22-,26-25- |
| InChIKey |
DBAZJAMQVIADDQ-JREMLWAENA-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 |
CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC\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 |
