| SpectraBase Spectrum ID |
9F6JQie1wSs |
| Name |
Ac2PIM1 14:0_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
970.563002941 u |
| Formula |
C47H87O18P |
| InChI |
InChI=1S/C47H87O18P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(49)60-32-34(62-37(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-61-66(58,59)65-46-43(56)41(54)40(53)42(55)45(46)64-47-44(57)39(52)38(51)35(31-48)63-47/h13,15,34-35,38-48,51-57H,3-12,14,16-33H2,1-2H3,(H,58,59)/b15-13- |
| InChIKey |
WFQZOVBRUUFUTH-SQFISAMPSA-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 |
OCC1OC(OC2C(O)C(O)C(O)C(O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCCC(=O)O%10.CCCCCC\C=C/CCCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
