| SpectraBase Spectrum ID |
5kCrUGyO3WJ |
| Name |
Ac2PIM1 17:1_14:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
956.547352877 u |
| Formula |
C46H85O18P |
| InChI |
InChI=1S/C46H85O18P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(49)61-33(31-59-35(48)28-26-24-22-20-18-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h17,19,33-34,37-47,50-56H,3-16,18,20-32H2,1-2H3,(H,57,58)/b19-17- |
| InChIKey |
CCIGHLJZWQIZAE-ZPHPHTNESA-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.CCCCCCCCC\C=C/CCCCCC(=O)O%10.CCCCCCCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
