| SpectraBase Spectrum ID |
G1rzoJ0zzst |
| Name |
Ac2PIM1 16:1_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
982.563002941 u |
| Formula |
C48H87O18P |
| InChI |
InChI=1S/C48H87O18P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(50)61-33-35(63-38(51)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)34-62-67(59,60)66-47-44(57)42(55)41(54)43(56)46(47)65-48-45(58)40(53)39(52)36(32-49)64-48/h18-21,35-36,39-49,52-58H,3-17,22-34H2,1-2H3,(H,59,60)/b20-19-,21-18- |
| InChIKey |
REUCXWXCLLYLLQ-RBUFKYLESA-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.CCCCCCCC\C=C/CCCCCC(=O)O%10.CCCCCCCCC\C=C/CCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
