| SpectraBase Spectrum ID |
10au4jQKXIT |
| Name |
Ac2PIM1 18:2_20:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1052.641253263 u |
| Formula |
C53H97O18P |
| InChI |
InChI=1S/C53H97O18P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(55)66-38-40(68-43(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-67-72(64,65)71-52-49(62)47(60)46(59)48(61)51(52)70-53-50(63)45(58)44(57)41(37-54)69-53/h30,32,34,36,40-41,44-54,57-63H,3-29,31,33,35,37-39H2,1-2H3,(H,64,65)/b32-30+,36-34+ |
| InChIKey |
BRYBRZJKALMPNU-HHAKCGKRSA-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.CCCCCCCCCCCCCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
