Mol:PR100396
From Metabolomics.JP
14 13 0 0 1 0 0 0 0 0999 V2000 19.5379 -16.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3261 -15.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7497 -15.8739 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 17.1142 -16.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3261 -14.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -16.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4988 -15.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6867 -17.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8967 -15.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5379 -13.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6848 -16.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8967 -14.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7497 -14.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5379 -12.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 1 0 0 3 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 9 11 1 0 0 0 9 12 2 0 0 0 10 13 1 0 0 0 10 14 2 0 0 0 M CHG 1 3 1 S SKP 7 CAS_RN 14992-62-2 NAME O-Acetyl-L-carnitine ID PR100396 FORMULA C9H18NO4 EXACTMASS 204.123583069 AVERAGEMASS 204.24356 SMILES CC(=O)O[C@H](CC(O)=O)C[N+1](C)(C)C M END