| SpectraBase Spectrum ID |
2iikuwtCgzL |
| Name |
HBMP 12:0_16:4_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
946.629900737 u |
| Formula |
C54H91O11P |
| InChI |
InChI=1S/C54H91O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,23-24,27,30,36,39,50-51,55H,4-6,9,12-15,18,21-22,25-26,28-29,31-35,37-38,40-49H2,1-3H3,(H,59,60)/b10-7-,11-8-,19-16-,20-17-,24-23-,30-27-,39-36- |
| InChIKey |
FUKQPVKRNSHOKT-INXZKITPNA-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 |
CCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |
