| SpectraBase Spectrum ID |
JQbo6qwff0X |
| Name |
HBMP 18:1_18:1_20:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1066.817701510 u |
| Formula |
C62H115O11P |
| InChI |
InChI=1S/C62H115O11P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h25-28,30-31,58-59,63H,4-24,29,32-57H2,1-3H3,(H,67,68)/b28-25-,30-26-,31-27- |
| InChIKey |
BRHYAQQNEVWZDC-DCKNSECYNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
