| SpectraBase Spectrum ID |
K2dpDvznGes |
| Name |
HBMP 18:3_18:5_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
944.614250673 u |
| Formula |
C54H89O11P |
| InChI |
InChI=1S/C54H89O11P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-53(57)64-50(46-55)48-62-66(59,60)63-49-51(47-61-52(56)43-40-37-34-31-18-15-12-9-6-3)65-54(58)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,30,33,39,42,50-51,55H,4-6,9,12-15,18,21-22,27-29,31-32,34-38,40-41,43-49H2,1-3H3,(H,59,60)/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,33-30-,42-39- |
| InChIKey |
QZUIABRWZLAOMJ-RQTDAKRNNA-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)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)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 |
