| SpectraBase Spectrum ID |
9qHS7smMCXr |
| Name |
Ac2PIM1 18:2_16:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
996.578653006 u |
| Formula |
C49H89O18P |
| InChI |
InChI=1S/C49H89O18P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(52)64-36(34-62-38(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-63-68(60,61)67-48-45(58)43(56)42(55)44(57)47(48)66-49-46(59)41(54)40(53)37(33-50)65-49/h26,28,30,32,36-37,40-50,53-59H,3-25,27,29,31,33-35H2,1-2H3,(H,60,61)/b28-26+,32-30+ |
| InChIKey |
WPLLSFJBVPQOEC-BJYBBYATSA-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.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%10.CCCCCCCCCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
