| SpectraBase Spectrum ID |
6dr1BsNUqsC |
| Name |
HBMP 14:1_16:1_18:5 |
| 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/c1-4-7-10-13-16-19-22-24-25-27-29-31-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-32-28-21-18-15-12-9-6-3/h7,10,15-16,18-20,23-25,29,31,37,40,50-51,55H,4-6,8-9,11-14,17,21-22,26-28,30,32-36,38-39,41-49H2,1-3H3,(H,59,60)/b10-7-,18-15-,19-16-,23-20-,25-24-,31-29-,40-37- |
| InChIKey |
QXJRTQBDTBMKEE-QARJHFBMNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
