| SpectraBase Spectrum ID |
BohE4fQoDPD |
| Name |
HBMP 16:2_18:5_14:1 |
| 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/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-31-28-21-18-15-12-9-6-3)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10-11,14-16,18-20,23-25,30,33,39,42,50-51,55H,4-6,8-9,12-13,17,21-22,26-29,31-32,34-38,40-41,43-49H2,1-3H3,(H,59,60)/b10-7-,14-11-,18-15-,19-16-,23-20-,25-24-,33-30-,42-39- |
| InChIKey |
TYRACNUUARMGNX-FRSOWTAZNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/C\C=C/CCC)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 |
