| SpectraBase Spectrum ID |
GbPA5IOvBpz |
| Name |
HBMP 20:0_22:4_20:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1142.849001639 u |
| Formula |
C68H119O11P |
| InChI |
InChI=1S/C68H119O11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-68(72)79-65(61-75-66(70)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,25-26,28-29,32,35,64-65,69H,4-6,9,12-15,18,21-24,27,30-31,33-34,36-63H2,1-3H3,(H,73,74)/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-32- |
| InChIKey |
YNAASGFRWKJFCI-KBXVZJQQNA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |
